12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole

C78H42N6OS — CID 139396425

IUPAC12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc3cccc4c5cc(-n6c7ccccc7c7c(-c8ccc9c%10ccc(-n%11c%12ccccc%12c%12c%13sc%14ccc%15ccccc%15c%14c%13ccc%12%11)cc%10c%10c(-c%11ccccc%11)nc8n9%10)cc8c9ccccc9oc8c76)ccc5c2n34)cc1
InChIInChI=1S/C78H42N6OS/c1-3-17-44(18-4-1)71-73-51-34-32-47(40-56(51)62-27-15-29-67(79-71)83(62)73)82-61-26-13-9-23-53(61)69-57(42-59-50-22-11-14-28-65(50)85-76(59)75(69)82)52-35-37-63-49-33-31-46(41-58(49)74-72(80-78(52)84(63)74)45-19-5-2-6-20-45)81-60-25-12-10-24-54(60)70-64(81)38-36-55-68-48-21-8-7-16-43(48)30-39-66(68)86-77(55)70/h1-42H
InChIKeyCRPXCXODTMCZGZ-UHFFFAOYSA-N
MW1111.30 g/mol
LogP21.09
Rot. Bonds5

About 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole

12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 139396425) has the molecular formula C78H42N6OS and a molecular weight of 1111.30 g/mol. Its IUPAC name is 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID139396425
Molecular FormulaC78H42N6OS
Molecular Weight1111.30 g/mol
Exact Mass1110.31
IUPAC Name12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc3cccc4c5cc(-n6c7ccccc7c7c(-c8ccc9c%10ccc(-n%11c%12ccccc%12c%12c%13sc%14ccc%15ccccc%15c%14c%13ccc%12%11)cc%10c%10c(-c%11ccccc%11)nc8n9%10)cc8c9ccccc9oc8c76)ccc5c2n34)cc1
InChIInChI=1S/C78H42N6OS/c1-3-17-44(18-4-1)71-73-51-34-32-47(40-56(51)62-27-15-29-67(79-71)83(62)73)82-61-26-13-9-23-53(61)69-57(42-59-50-22-11-14-28-65(50)85-76(59)75(69)82)52-35-37-63-49-33-31-46(41-58(49)74-72(80-78(52)84(63)74)45-19-5-2-6-20-45)81-60-25-12-10-24-54(60)70-64(81)38-36-55-68-48-21-8-7-16-43(48)30-39-66(68)86-77(55)70/h1-42H
InChIKeyCRPXCXODTMCZGZ-UHFFFAOYSA-N
XLogP21.09
TPSA57.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.30
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole (CID 139396425) is 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc3cccc4c5cc(-n6c7ccccc7c7c(-c8ccc9c%10ccc(-n%11c%12ccccc%12c%12c%13sc%14ccc%15ccccc%15c%14c%13ccc%12%11)cc%10c%10c(-c%11ccccc%11)nc8n9%10)cc8c9ccccc9oc8c76)ccc5c2n34)cc1.
What is the InChIKey of 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is CRPXCXODTMCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N6OS/c1-3-17-44(18-4-1)71-73-51-34-32-47(40-56(51)62-27-15-29-67(79-71)83(62)73)82-61-26-13-9-23-53(61)69-57(42-59-50-22-11-14-28-65(50)85-76(59)75(69)82)52-35-37-63-49-33-31-46(41-58(49)74-72(80-78(52)84(63)74)45-19-5-2-6-20-45)81-60-25-12-10-24-54(60)70-64(81)38-36-55-68-48-21-8-7-16-43(48)30-39-66(68)86-77(55)70/h1-42H.
What are the key properties of 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole?
12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 1111.30 g/mol, XLogP of 21.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9-phenyl-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-4-yl)-5-[9-phenyl-5-(24-thia-9-azahexacyclo[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-undecaen-9-yl)-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaen-12-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 139396425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).