5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole

C120H64N16OS — CID 139484324

IUPAC5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7oc6c6c5c5ccccc5n6-c5ncc6c7ccc(-c8cc9c%10ccccc%10n(-c%10ccccc%10)c9c9c8c8ccccc8n9-c8ncc9c%10ccccc%10c%10cnc(-c%11ccccc%11)nc%10c9n8)cc7c7cnc(-c8ccccc8)nc7c6n5)ccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc4c3n2)cc1
InChIInChI=1S/C120H64N16OS/c1-5-27-65(28-6-1)115-121-59-89-71-35-13-14-36-72(71)90-62-125-119(131-106(90)103(89)127-115)135-97-45-23-17-41-81(97)101-83(57-87-76-38-16-21-43-95(76)133(109(87)111(101)135)70-33-11-4-12-34-70)68-49-51-73-85(55-68)93-60-122-117(67-31-9-3-10-32-67)129-105(93)108-92(73)64-126-120(132-108)136-98-46-24-18-42-82(98)102-84(58-88-77-39-19-25-47-99(77)137-113(88)112(102)136)69-50-52-74-86(56-69)94-61-123-116(66-29-7-2-8-30-66)128-104(94)107-91(74)63-124-118(130-107)134-96-44-22-15-37-75(96)79-53-54-80-78-40-20-26-48-100(78)138-114(80)110(79)134/h1-64H
InChIKeyGERKWDQBYLNNKM-UHFFFAOYSA-N
MW1778.01 g/mol
LogP29.80
Rot. Bonds9

About 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole

5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 139484324) has the molecular formula C120H64N16OS and a molecular weight of 1778.01 g/mol. Its IUPAC name is 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID139484324
Molecular FormulaC120H64N16OS
Molecular Weight1778.01 g/mol
Exact Mass1776.52
IUPAC Name5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7oc6c6c5c5ccccc5n6-c5ncc6c7ccc(-c8cc9c%10ccccc%10n(-c%10ccccc%10)c9c9c8c8ccccc8n9-c8ncc9c%10ccccc%10c%10cnc(-c%11ccccc%11)nc%10c9n8)cc7c7cnc(-c8ccccc8)nc7c6n5)ccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc4c3n2)cc1
InChIInChI=1S/C120H64N16OS/c1-5-27-65(28-6-1)115-121-59-89-71-35-13-14-36-72(71)90-62-125-119(131-106(90)103(89)127-115)135-97-45-23-17-41-81(97)101-83(57-87-76-38-16-21-43-95(76)133(109(87)111(101)135)70-33-11-4-12-34-70)68-49-51-73-85(55-68)93-60-122-117(67-31-9-3-10-32-67)129-105(93)108-92(73)64-126-120(132-108)136-98-46-24-18-42-82(98)102-84(58-88-77-39-19-25-47-99(77)137-113(88)112(102)136)69-50-52-74-86(56-69)94-61-123-116(66-29-7-2-8-30-66)128-104(94)107-91(74)63-124-118(130-107)134-96-44-22-15-37-75(96)79-53-54-80-78-40-20-26-48-100(78)138-114(80)110(79)134/h1-64H
InChIKeyGERKWDQBYLNNKM-UHFFFAOYSA-N
XLogP29.80
TPSA187.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.01
LogP ≤ 529.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole (CID 139484324) is 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ncc3c4cc(-c5cc6c7ccccc7oc6c6c5c5ccccc5n6-c5ncc6c7ccc(-c8cc9c%10ccccc%10n(-c%10ccccc%10)c9c9c8c8ccccc8n9-c8ncc9c%10ccccc%10c%10cnc(-c%11ccccc%11)nc%10c9n8)cc7c7cnc(-c8ccccc8)nc7c6n5)ccc4c4cnc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)nc4c3n2)cc1.
What is the InChIKey of 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is GERKWDQBYLNNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H64N16OS/c1-5-27-65(28-6-1)115-121-59-89-71-35-13-14-36-72(71)90-62-125-119(131-106(90)103(89)127-115)135-97-45-23-17-41-81(97)101-83(57-87-76-38-16-21-43-95(76)133(109(87)111(101)135)70-33-11-4-12-34-70)68-49-51-73-85(55-68)93-60-122-117(67-31-9-3-10-32-67)129-105(93)108-92(73)64-126-120(132-108)136-98-46-24-18-42-82(98)102-84(58-88-77-39-19-25-47-99(77)137-113(88)112(102)136)69-50-52-74-86(56-69)94-61-123-116(66-29-7-2-8-30-66)128-104(94)107-91(74)63-124-118(130-107)134-96-44-22-15-37-75(96)79-53-54-80-78-40-20-26-48-100(78)138-114(80)110(79)134/h1-64H.
What are the key properties of 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole?
5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 1778.01 g/mol, XLogP of 29.80, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-([1]benzothiolo[2,3-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-11-[11-phenyl-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)indolo[2,3-a]carbazol-5-yl]-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-4-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 139484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).