12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole

C66H40B2N2S3 — CID 166016101

IUPAC12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
SMILESc1ccc(-c2ccccc2B2c3ccccc3Sc3c2c2c(c4sc5ccccc5c34)B(c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c3ccccc3S2)cc1
InChIInChI=1S/C66H40B2N2S3/c1-3-20-41(21-4-1)45-26-7-11-30-50(45)68-52-32-13-18-37-58(52)72-65-60-49-29-10-16-35-56(49)71-64(60)61-66(62(65)68)73-57-36-17-12-31-51(57)67(61)42-22-19-25-44(40-42)69-54-34-15-9-28-48(54)59-55(69)39-38-47-46-27-8-14-33-53(46)70(63(47)59)43-23-5-2-6-24-43/h1-40H
InChIKeyVSRIPZLZFCBZNU-UHFFFAOYSA-N
MW978.89 g/mol
LogP13.88
Rot. Bonds5

About 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole

12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole (PubChem CID 166016101) has the molecular formula C66H40B2N2S3 and a molecular weight of 978.89 g/mol. Its IUPAC name is 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
PubChem CID166016101
Molecular FormulaC66H40B2N2S3
Molecular Weight978.89 g/mol
Exact Mass978.25
IUPAC Name12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
SMILESc1ccc(-c2ccccc2B2c3ccccc3Sc3c2c2c(c4sc5ccccc5c34)B(c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c3ccccc3S2)cc1
InChIInChI=1S/C66H40B2N2S3/c1-3-20-41(21-4-1)45-26-7-11-30-50(45)68-52-32-13-18-37-58(52)72-65-60-49-29-10-16-35-56(49)71-64(60)61-66(62(65)68)73-57-36-17-12-31-51(57)67(61)42-22-19-25-44(40-42)69-54-34-15-9-28-48(54)59-55(69)39-38-47-46-27-8-14-33-53(46)70(63(47)59)43-23-5-2-6-24-43/h1-40H
InChIKeyVSRIPZLZFCBZNU-UHFFFAOYSA-N
XLogP13.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.89
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole with MolForge

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Related Compounds

9-[3-(20,30-diphenyl-3,13,23-trithia-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaen-10-yl)phenyl]carbazole
CID 166016108
5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 159116469
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane
CID 123747231
12-phenyl-5-[3-[8-[8-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]indolo[3,2-c]carbazole
CID 118041194
12-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-5,9-diphenylindolo[3,2-c]carbazole
CID 146533062
7-(3-dibenzothiophen-4-ylphenyl)-5,12-diphenylindolo[3,2-a]carbazole;12-phenyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole;5-phenyl-12-[4-(9-phenylcarbazol-3-yl)phenyl]indolo[3,2-c]carbazole
CID 159461030
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(8-fluorodibenzothiophen-4-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 159576095
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaen-5-yl]indolo[3,2-c]carbazole
CID 176620544
5-(2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 176620493
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole?
The IUPAC name of 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole (CID 166016101) is 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole.
What is the SMILES notation for 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole?
The canonical SMILES for 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole is c1ccc(-c2ccccc2B2c3ccccc3Sc3c2c2c(c4sc5ccccc5c34)B(c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c3ccccc3S2)cc1.
What is the InChIKey of 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole?
The InChIKey is VSRIPZLZFCBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N2S3/c1-3-20-41(21-4-1)45-26-7-11-30-50(45)68-52-32-13-18-37-58(52)72-65-60-49-29-10-16-35-56(49)71-64(60)61-66(62(65)68)73-57-36-17-12-31-51(57)67(61)42-22-19-25-44(40-42)69-54-34-15-9-28-48(54)59-55(69)39-38-47-46-27-8-14-33-53(46)70(63(47)59)43-23-5-2-6-24-43/h1-40H.
What are the key properties of 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole?
12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole has a molecular weight of 978.89 g/mol, XLogP of 13.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole is sourced from PubChem (CID 166016101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).