6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole

C76H40N10OS — CID 139484022

IUPAC6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7n(-c7ncc8c9ccccc9c9cnc(-c%10ccccc%10)nc9c8n7)c6c6c5oc5ccccc56)ccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1
InChIInChI=1S/C76H40N10OS/c1-3-17-41(18-4-1)73-77-37-55-44-21-7-8-22-45(44)56-39-79-76(83-68(56)66(55)81-73)86-60-28-14-10-24-48(60)54-36-52(72-65(71(54)86)50-25-11-15-29-61(50)87-72)43-31-32-46-53(35-43)58-38-78-74(42-19-5-2-6-20-42)82-67(58)69-57(46)40-80-75(84-69)85-59-27-13-9-23-47(59)49-33-34-63-64(70(49)85)51-26-12-16-30-62(51)88-63/h1-40H
InChIKeyKFKNLROWVOILCW-UHFFFAOYSA-N
MW1141.29 g/mol
LogP19.23
Rot. Bonds5

About 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole

6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole (PubChem CID 139484022) has the molecular formula C76H40N10OS and a molecular weight of 1141.29 g/mol. Its IUPAC name is 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole
PubChem CID139484022
Molecular FormulaC76H40N10OS
Molecular Weight1141.29 g/mol
Exact Mass1140.31
IUPAC Name6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole
SMILESc1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7n(-c7ncc8c9ccccc9c9cnc(-c%10ccccc%10)nc9c8n7)c6c6c5oc5ccccc56)ccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1
InChIInChI=1S/C76H40N10OS/c1-3-17-41(18-4-1)73-77-37-55-44-21-7-8-22-45(44)56-39-79-76(83-68(56)66(55)81-73)86-60-28-14-10-24-48(60)54-36-52(72-65(71(54)86)50-25-11-15-29-61(50)87-72)43-31-32-46-53(35-43)58-38-78-74(42-19-5-2-6-20-42)82-67(58)69-57(46)40-80-75(84-69)85-59-27-13-9-23-47(59)49-33-34-63-64(70(49)85)51-26-12-16-30-62(51)88-63/h1-40H
InChIKeyKFKNLROWVOILCW-UHFFFAOYSA-N
XLogP19.23
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.29
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole (CID 139484022) is 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7n(-c7ncc8c9ccccc9c9cnc(-c%10ccccc%10)nc9c8n7)c6c6c5oc5ccccc56)ccc4c4cnc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)nc4c3n2)cc1.
What is the InChIKey of 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole?
The InChIKey is KFKNLROWVOILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40N10OS/c1-3-17-41(18-4-1)73-77-37-55-44-21-7-8-22-45(44)56-39-79-76(83-68(56)66(55)81-73)86-60-28-14-10-24-48(60)54-36-52(72-65(71(54)86)50-25-11-15-29-61(50)87-72)43-31-32-46-53(35-43)58-38-78-74(42-19-5-2-6-20-42)82-67(58)69-57(46)40-80-75(84-69)85-59-27-13-9-23-47(59)49-33-34-63-64(70(49)85)51-26-12-16-30-62(51)88-63/h1-40H.
What are the key properties of 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole?
6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole has a molecular weight of 1141.29 g/mol, XLogP of 19.23, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[17-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 139484022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).