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

C42H25BN2S2 — CID 176620493

IUPAC5-(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
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4cc5c6c(c4)-c4ccccc4SB6Sc4ccccc4-5)c32)cc1
InChIInChI=1S/C42H25BN2S2/c1-2-12-26(13-3-1)45-35-18-8-4-14-28(35)31-22-23-37-40(42(31)45)32-17-5-9-19-36(32)44(37)27-24-33-29-15-6-10-20-38(29)46-43-41(33)34(25-27)30-16-7-11-21-39(30)47-43/h1-25H
InChIKeyGLAIFWHHAOMESW-UHFFFAOYSA-N
MW632.62 g/mol
LogP11.12
Rot. Bonds2

About 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

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 (PubChem CID 176620493) has the molecular formula C42H25BN2S2 and a molecular weight of 632.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID176620493
Molecular FormulaC42H25BN2S2
Molecular Weight632.62 g/mol
Exact Mass632.16
IUPAC Name5-(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
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4cc5c6c(c4)-c4ccccc4SB6Sc4ccccc4-5)c32)cc1
InChIInChI=1S/C42H25BN2S2/c1-2-12-26(13-3-1)45-35-18-8-4-14-28(35)31-22-23-37-40(42(31)45)32-17-5-9-19-36(32)44(37)27-24-33-29-15-6-10-20-38(29)46-43-41(33)34(25-27)30-16-7-11-21-39(30)47-43/h1-25H
InChIKeyGLAIFWHHAOMESW-UHFFFAOYSA-N
XLogP11.12
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
9-(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)-N,N-diphenylcarbazol-3-amine
CID 176620467
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-[3-[11-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917462
5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240235
12-phenyl-5-[3-phenyl-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 58038424
12-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-11-carbazol-9-yl-2,20-dithia-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-5-yl]-[1]benzothiolo[3,2-a]carbazole
CID 176620559
10-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenothiazine
CID 118504657
5-(3-carbazol-9-ylphenyl)-11-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]indolo[3,2-b]carbazole
CID 88917500
5-phenyl-11-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 58038298
2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4cc5c6c(c4)-c4ccccc4SB6Sc4ccccc4-5)c32)cc1.
What is the InChIKey of 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?
The InChIKey is GLAIFWHHAOMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S2/c1-2-12-26(13-3-1)45-35-18-8-4-14-28(35)31-22-23-37-40(42(31)45)32-17-5-9-19-36(32)44(37)27-24-33-29-15-6-10-20-38(29)46-43-41(33)34(25-27)30-16-7-11-21-39(30)47-43/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 632.62 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176620493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).