5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole

C106H98B4 — CID 123965639

IUPAC5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
SMILESCC12CCCCC1(C)c1cc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)B8c7ccccc7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)B5c4ccccc4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)B7c5ccccc5)ccc6c43)ccc1B2c1ccccc1
InChIInChI=1S/C106H98B4/c1-99-53-21-25-57-103(99,5)107(71-29-13-9-14-30-71)91-49-37-67(61-87(91)99)75-41-45-79-83-65-85-81-47-43-77(69-39-51-93-89(63-69)101(3)55-23-27-59-105(101,7)109(93)73-33-17-11-18-34-73)96-78(70-40-52-94-90(64-70)102(4)56-24-28-60-106(102,8)110(94)74-35-19-12-20-36-74)44-48-82(98(81)96)86(85)66-84(83)80-46-42-76(95(75)97(79)80)68-38-50-92-88(62-68)100(2)54-22-26-58-104(100,6)108(92)72-31-15-10-16-32-72/h9-20,29-52,61-66H,21-28,53-60H2,1-8H3
InChIKeyTURDDIFDNRJNNU-UHFFFAOYSA-N
MW1415.20 g/mol
LogP23.01
Rot. Bonds8

About 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole

5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole (PubChem CID 123965639) has the molecular formula C106H98B4 and a molecular weight of 1415.20 g/mol. Its IUPAC name is 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole.

Molecular Properties

Compound Name5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
PubChem CID123965639
Molecular FormulaC106H98B4
Molecular Weight1415.20 g/mol
Exact Mass1414.80
IUPAC Name5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
SMILESCC12CCCCC1(C)c1cc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)B8c7ccccc7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)B5c4ccccc4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)B7c5ccccc5)ccc6c43)ccc1B2c1ccccc1
InChIInChI=1S/C106H98B4/c1-99-53-21-25-57-103(99,5)107(71-29-13-9-14-30-71)91-49-37-67(61-87(91)99)75-41-45-79-83-65-85-81-47-43-77(69-39-51-93-89(63-69)101(3)55-23-27-59-105(101,7)109(93)73-33-17-11-18-34-73)96-78(70-40-52-94-90(64-70)102(4)56-24-28-60-106(102,8)110(94)74-35-19-12-20-36-74)44-48-82(98(81)96)86(85)66-84(83)80-46-42-76(95(75)97(79)80)68-38-50-92-88(62-68)100(2)54-22-26-58-104(100,6)108(92)72-31-15-10-16-32-72/h9-20,29-52,61-66H,21-28,53-60H2,1-8H3
InChIKeyTURDDIFDNRJNNU-UHFFFAOYSA-N
XLogP23.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.20
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole
CID 123316310
2-[10,22-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole;2-[10,22-bis(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole;8-[10,22-bis(5a,9a-dimethyl-6,7,8,9-tetrahydrodibenzothiophen-2-yl)-3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5,7,9,11,13(26),14,17,19,21,23-tridecaenyl]-4a,9b-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 159082106
4a,9a-dimethyl-9-naphthalen-1-yl-6-[10,20,22-tris(4b,8a-dimethyl-9-naphthalen-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole;9-(4-tert-butylphenyl)-4a,9a-dimethyl-6-[10,20,22-tris[9-(4-tert-butylphenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-1,2,3,4-tetrahydrocarbazole
CID 160666768
2-[3,6-bis(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-8-phenylpyren-1-yl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole
CID 123185243
7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
CID 58569961
3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole
CID 140611499
2-[5-(5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilol-2-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5,5-diphenyl-6,7,8,9-tetrahydrobenzo[b][1]benzosilole;2-[5-(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborole;8-[5-(5a,9a-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9b-dimethyl-1,2,3,4-tetrahydrodibenzofuran;8-[5-(5a,9a-dimethyl-6,7,8,9-tetrahydrodibenzothiophen-2-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9b-dimethyl-1,2,3,4-tetrahydrodibenzothiophene;7-[5-(1,3a-dimethyl-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[b]indol-7-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-1,3a-dimethyl-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[b]indole;7-[5-(3a-methyl-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[b]indol-7-yl)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-3a-methyl-4-phenyl-1,2,3,8b-tetrahydrocyclopenta[b]indole
CID 159823496
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
7,10-dibromo-1,4-diphenyltriphenylene
CID 142691015
2-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine
CID 138599907
2-(7-bromo-9,9-dimethylfluoren-2-yl)triphenylene
CID 171571856
decacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(28),2(14),3(12),4,10,15(27),16(25),17,23,29(38),30,36-dodecaene-13,26,39-trione;6,15,24-tris(9,9-dimethyl-7-phenylfluoren-2-yl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
CID 158617120

Frequently Asked Questions

What is the IUPAC name of 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?
The IUPAC name of 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole (CID 123965639) is 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole.
What is the SMILES notation for 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?
The canonical SMILES for 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole is CC12CCCCC1(C)c1cc(-c3ccc4c5cc6c(cc5c5ccc(-c7ccc8c(c7)C7(C)CCCCC7(C)B8c7ccccc7)c3c45)c3ccc(-c4ccc5c(c4)C4(C)CCCCC4(C)B5c4ccccc4)c4c(-c5ccc7c(c5)C5(C)CCCCC5(C)B7c5ccccc5)ccc6c43)ccc1B2c1ccccc1.
What is the InChIKey of 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?
The InChIKey is TURDDIFDNRJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H98B4/c1-99-53-21-25-57-103(99,5)107(71-29-13-9-14-30-71)91-49-37-67(61-87(91)99)75-41-45-79-83-65-85-81-47-43-77(69-39-51-93-89(63-69)101(3)55-23-27-59-105(101,7)109(93)73-33-17-11-18-34-73)96-78(70-40-52-94-90(64-70)102(4)56-24-28-60-106(102,8)110(94)74-35-19-12-20-36-74)44-48-82(98(81)96)86(85)66-84(83)80-46-42-76(95(75)97(79)80)68-38-50-92-88(62-68)100(2)54-22-26-58-104(100,6)108(92)72-31-15-10-16-32-72/h9-20,29-52,61-66H,21-28,53-60H2,1-8H3.
What are the key properties of 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole?
5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole has a molecular weight of 1415.20 g/mol, XLogP of 23.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dimethyl-5-phenyl-2-[10,20,22-tris(5a,9a-dimethyl-5-phenyl-6,7,8,9-tetrahydrobenzo[b][1]benzoborol-2-yl)-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaenyl]-6,7,8,9-tetrahydrobenzo[b][1]benzoborole is sourced from PubChem (CID 123965639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).