18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene

C49H33BN2 — CID 174113328

IUPAC18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c3c3c7ccccc7ccc3n6-c3ccccc3B5N(c3ccccc3)c3ccccc3-4)cccc21
InChIInChI=1S/C49H33BN2/c1-49(2)38-22-10-8-20-35(38)44-34(21-14-23-39(44)49)36-29-37-33-19-9-12-25-41(33)52(31-16-4-3-5-17-31)50-40-24-11-13-26-42(40)51-43-28-27-30-15-6-7-18-32(30)45(43)46(36)48(51)47(37)50/h3-29H,1-2H3
InChIKeyATTMYXHZKMQUPC-UHFFFAOYSA-N
MW660.63 g/mol
LogP11.15
Rot. Bonds2

About 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene

18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene (PubChem CID 174113328) has the molecular formula C49H33BN2 and a molecular weight of 660.63 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene.

Molecular Properties

Compound Name18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
PubChem CID174113328
Molecular FormulaC49H33BN2
Molecular Weight660.63 g/mol
Exact Mass660.27
IUPAC Name18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
SMILESCC1(C)c2ccccc2-c2c(-c3cc4c5c6c3c3c7ccccc7ccc3n6-c3ccccc3B5N(c3ccccc3)c3ccccc3-4)cccc21
InChIInChI=1S/C49H33BN2/c1-49(2)38-22-10-8-20-35(38)44-34(21-14-23-39(44)49)36-29-37-33-19-9-12-25-41(33)52(31-16-4-3-5-17-31)50-40-24-11-13-26-42(40)51-43-28-27-30-15-6-7-18-32(30)45(43)46(36)48(51)47(37)50/h3-29H,1-2H3
InChIKeyATTMYXHZKMQUPC-UHFFFAOYSA-N
XLogP11.15
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene with MolForge

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Related Compounds

8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 174113533
8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene
CID 174113532
9-(9,9-dimethylfluoren-4-yl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465554
21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
CID 134510208
N,N,9-triphenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.022,27]hentriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-18-amine
CID 174113307
8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
CID 168759352
21,21-dimethyl-13-naphthalen-1-yl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510145
36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene
CID 174114105
17,17-dimethyl-9-(9-phenylcarbazol-4-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464687
9,9,17-trimethyl-2,25-diaza-1-boranonacyclo[16.13.2.12,10.03,8.015,32.019,24.025,33.026,31.014,34]tetratriaconta-3,5,7,10,12,14(34),15(32),16,18(33),19,21,23,26,28,30-pentadecaene
CID 174113255
18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114044
16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene
CID 174128489

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene?
The IUPAC name of 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene (CID 174113328) is 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene.
What is the SMILES notation for 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene?
The canonical SMILES for 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene is CC1(C)c2ccccc2-c2c(-c3cc4c5c6c3c3c7ccccc7ccc3n6-c3ccccc3B5N(c3ccccc3)c3ccccc3-4)cccc21.
What is the InChIKey of 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene?
The InChIKey is ATTMYXHZKMQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN2/c1-49(2)38-22-10-8-20-35(38)44-34(21-14-23-39(44)49)36-29-37-33-19-9-12-25-41(33)52(31-16-4-3-5-17-31)50-40-24-11-13-26-42(40)51-43-28-27-30-15-6-7-18-32(30)45(43)46(36)48(51)47(37)50/h3-29H,1-2H3.
What are the key properties of 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene?
18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene has a molecular weight of 660.63 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene is sourced from PubChem (CID 174113328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).