4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C124H86BBr2N7O2S4 — CID 159609708

IUPAC4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESBrc1cc2c(s1)c1sc(Br)cc1n2-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)sc6c6sc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc4)ccc32)cc1
InChIInChI=1S/C68H42N4S2.C32H18Br2N2S2.C24H26BNO2/c1-4-16-47(17-5-1)69-57-25-13-10-22-51(57)54-38-44(30-35-60(54)69)43-28-33-50(34-29-43)72-63-41-65(45-31-36-61-55(39-45)52-23-11-14-26-58(52)70(61)48-18-6-2-7-19-48)73-67(63)68-64(72)42-66(74-68)46-32-37-62-56(40-46)53-24-12-15-27-59(53)71(62)49-20-8-3-9-21-49;33-29-17-27-31(37-29)32-28(18-30(34)38-32)36(27)22-13-10-19(11-14-22)20-12-15-26-24(16-20)23-8-4-5-9-25(23)35(26)21-6-2-1-3-7-21;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1-42H;1-18H;5-18H,1-4H3
InChIKeyMMNIFHUWMKBLPW-UHFFFAOYSA-N
MW2004.99 g/mol
LogP35.85
Rot. Bonds14

About 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159609708) has the molecular formula C124H86BBr2N7O2S4 and a molecular weight of 2004.99 g/mol. Its IUPAC name is 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID159609708
Molecular FormulaC124H86BBr2N7O2S4
Molecular Weight2004.99 g/mol
Exact Mass2001.42
IUPAC Name4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESBrc1cc2c(s1)c1sc(Br)cc1n2-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)sc6c6sc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc4)ccc32)cc1
InChIInChI=1S/C68H42N4S2.C32H18Br2N2S2.C24H26BNO2/c1-4-16-47(17-5-1)69-57-25-13-10-22-51(57)54-38-44(30-35-60(54)69)43-28-33-50(34-29-43)72-63-41-65(45-31-36-61-55(39-45)52-23-11-14-26-58(52)70(61)48-18-6-2-7-19-48)73-67(63)68-64(72)42-66(74-68)46-32-37-62-56(40-46)53-24-12-15-27-59(53)71(62)49-20-8-3-9-21-49;33-29-17-27-31(37-29)32-28(18-30(34)38-32)36(27)22-13-10-19(11-14-22)20-12-15-26-24(16-20)23-8-4-5-9-25(23)35(26)21-6-2-1-3-7-21;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1-42H;1-18H;5-18H,1-4H3
InChIKeyMMNIFHUWMKBLPW-UHFFFAOYSA-N
XLogP35.85
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.99
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

N,N-diphenyl-3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710965
N-phenyl-3-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710964
9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine
CID 170690267
3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737736
9-phenyl-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-yl]carbazole
CID 156678260
N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 156721201
3-(8-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-phenyl-3-[8-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole;9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
CID 159896388
2-(9-phenylcarbazol-3-yl)-4-(4-phenylphenyl)thieno[3,2-b]indole
CID 144587911
N-(4-bromophenyl)-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 66584191
4-(4-carbazol-9-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-carbazol-9-ylphenyl)-4-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]aniline
CID 158069422
N-phenyl-4-(9-phenylcarbazol-3-yl)-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585271
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150

Frequently Asked Questions

What is the IUPAC name of 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159609708) is 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Brc1cc2c(s1)c1sc(Br)cc1n2-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC1(C)OB(c2ccc(N(c3ccccc3)c3ccccc3)cc2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)sc6c6sc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc4)ccc32)cc1.
What is the InChIKey of 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is MMNIFHUWMKBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N4S2.C32H18Br2N2S2.C24H26BNO2/c1-4-16-47(17-5-1)69-57-25-13-10-22-51(57)54-38-44(30-35-60(54)69)43-28-33-50(34-29-43)72-63-41-65(45-31-36-61-55(39-45)52-23-11-14-26-58(52)70(61)48-18-6-2-7-19-48)73-67(63)68-64(72)42-66(74-68)46-32-37-62-56(40-46)53-24-12-15-27-59(53)71(62)49-20-8-3-9-21-49;33-29-17-27-31(37-29)32-28(18-30(34)38-32)36(27)22-13-10-19(11-14-22)20-12-15-26-24(16-20)23-8-4-5-9-25(23)35(26)21-6-2-1-3-7-21;1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h1-42H;1-18H;5-18H,1-4H3.
What are the key properties of 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 2004.99 g/mol, XLogP of 35.85, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159609708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).