27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

C68H60BN3 — CID 158994752

IUPAC27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
SMILESCC1C=C(C23CCCCC2(C)N(c2cc4c5c(c2)N2c6c(cccc6C6(C)CCc7ccccc7C26C)B5c2ccc(-c5ccccc5)cc2N4c2cccc(-c4ccccc4)c2)c2ccccc23)C=CC1
InChIInChI=1S/C68H60BN3/c1-45-20-17-27-51(40-45)68-38-16-15-37-66(68,3)71(59-33-14-13-30-55(59)68)53-43-61-63-62(44-53)72-64-56(65(2)39-36-48-25-11-12-29-54(48)67(65,72)4)31-19-32-58(64)69(63)57-35-34-50(47-23-9-6-10-24-47)42-60(57)70(61)52-28-18-26-49(41-52)46-21-7-5-8-22-46/h5-14,17-19,21-35,40-45H,15-16,20,36-39H2,1-4H3
InChIKeyJQPFQSNKVYNSSA-UHFFFAOYSA-N
MW930.06 g/mol
LogP15.15
Rot. Bonds5

About 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene

27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (PubChem CID 158994752) has the molecular formula C68H60BN3 and a molecular weight of 930.06 g/mol. Its IUPAC name is 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.

Molecular Properties

Compound Name27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
PubChem CID158994752
Molecular FormulaC68H60BN3
Molecular Weight930.06 g/mol
Exact Mass929.49
IUPAC Name27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
SMILESCC1C=C(C23CCCCC2(C)N(c2cc4c5c(c2)N2c6c(cccc6C6(C)CCc7ccccc7C26C)B5c2ccc(-c5ccccc5)cc2N4c2cccc(-c4ccccc4)c2)c2ccccc23)C=CC1
InChIInChI=1S/C68H60BN3/c1-45-20-17-27-51(40-45)68-38-16-15-37-66(68,3)71(59-33-14-13-30-55(59)68)53-43-61-63-62(44-53)72-64-56(65(2)39-36-48-25-11-12-29-54(48)67(65,72)4)31-19-32-58(64)69(63)57-35-34-50(47-23-9-6-10-24-47)42-60(57)70(61)52-28-18-26-49(41-52)46-21-7-5-8-22-46/h5-14,17-19,21-35,40-45H,15-16,20,36-39H2,1-4H3
InChIKeyJQPFQSNKVYNSSA-UHFFFAOYSA-N
XLogP15.15
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.06
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene with MolForge

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Related Compounds

27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
CID 166013733
27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene
CID 166014296
24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166014987
24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013703
18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(3-tert-butylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013615
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166015163
27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
CID 166015189
24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
CID 166014479
16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166014081
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013740
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
CID 166013578
5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 163631412

Frequently Asked Questions

What is the IUPAC name of 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?
The IUPAC name of 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene (CID 158994752) is 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene.
What is the SMILES notation for 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?
The canonical SMILES for 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is CC1C=C(C23CCCCC2(C)N(c2cc4c5c(c2)N2c6c(cccc6C6(C)CCc7ccccc7C26C)B5c2ccc(-c5ccccc5)cc2N4c2cccc(-c4ccccc4)c2)c2ccccc23)C=CC1.
What is the InChIKey of 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?
The InChIKey is JQPFQSNKVYNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60BN3/c1-45-20-17-27-51(40-45)68-38-16-15-37-66(68,3)71(59-33-14-13-30-55(59)68)53-43-61-63-62(44-53)72-64-56(65(2)39-36-48-25-11-12-29-54(48)67(65,72)4)31-19-32-58(64)69(63)57-35-34-50(47-23-9-6-10-24-47)42-60(57)70(61)52-28-18-26-49(41-52)46-21-7-5-8-22-46/h5-14,17-19,21-35,40-45H,15-16,20,36-39H2,1-4H3.
What are the key properties of 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene?
27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene has a molecular weight of 930.06 g/mol, XLogP of 15.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[9a-methyl-4a-(3-methylcyclohexa-1,5-dien-1-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene is sourced from PubChem (CID 158994752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).