3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine

C117H77N7OS — CID 166945065

About 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine

3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine (PubChem CID 166945065) has the molecular formula C117H77N7OS and a molecular weight of 1629.02 g/mol. Its IUPAC name is 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 166945065
• Molecular Formula: C117H77N7OS
• Molecular Weight: 1629.02 g/mol
• Exact Mass: 1627.59
• IUPAC Name: 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine
• SMILES: CN1c2oc3ccc(-c4ccc5ccccc5c4)cc3c2NC(c2ccc3c(c2)c2ccc(-c4ccc5cc6c7c8ccccc8ccc7n(C7Nc8sc9ccc(-c%10ccccc%10)cc9c8N=C7c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6cc5c4)cc2n3-c2ccccc2)C1C1C2Cc3cc4ccccc4cc3-c3c(ccc4ccccc34)C21
• InChI: InChI=1S/C117H77N7OS/c1-121-114(109-97-64-83-57-72-27-13-14-28-73(72)58-91(83)106-86-33-17-15-24-69(86)41-49-90(106)108(97)109)110(118-113-95-60-77(46-53-104(95)125-117(113)121)74-38-37-68-23-11-12-26-71(68)55-74)80-44-50-100-93(62-80)89-48-42-79(65-102(89)123(100)85-31-9-4-10-32-85)75-39-40-78-59-94-103(66-82(78)56-75)124(101-52-43-70-25-16-18-34-87(70)107(94)101)115-111(119-112-96-61-76(67-21-5-2-6-22-67)47-54-105(96)126-116(112)120-115)81-45-51-99-92(63-81)88-35-19-20-36-98(88)122(99)84-29-7-3-8-30-84/h2-63,65-66,97,108-110,114-115,118,120H,64H2,1H3
• InChIKey: NJCINBYEJLLFDZ-UHFFFAOYSA-N
• XLogP: 30.69
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1629.02
LogP ≤ 5	30.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine (CID 166945065) is 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine is CN1c2oc3ccc(-c4ccc5ccccc5c4)cc3c2NC(c2ccc3c(c2)c2ccc(-c4ccc5cc6c7c8ccccc8ccc7n(C7Nc8sc9ccc(-c%10ccccc%10)cc9c8N=C7c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6cc5c4)cc2n3-c2ccccc2)C1C1C2Cc3cc4ccccc4cc3-c3c(ccc4ccccc34)C21.

What is the InChIKey of 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is NJCINBYEJLLFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H77N7OS/c1-121-114(109-97-64-83-57-72-27-13-14-28-73(72)58-91(83)106-86-33-17-15-24-69(86)41-49-90(106)108(97)109)110(118-113-95-60-77(46-53-104(95)125-117(113)121)74-38-37-68-23-11-12-26-71(68)55-74)80-44-50-100-93(62-80)89-48-42-79(65-102(89)123(100)85-31-9-4-10-32-85)75-39-40-78-59-94-103(66-82(78)56-75)124(101-52-43-70-25-16-18-34-87(70)107(94)101)115-111(119-112-96-61-76(67-21-5-2-6-22-67)47-54-105(96)126-116(112)120-115)81-45-51-99-92(63-81)88-35-19-20-36-98(88)122(99)84-29-7-3-8-30-84/h2-63,65-66,97,108-110,114-115,118,120H,64H2,1H3.

What are the key properties of 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine?

3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 1629.02 g/mol, XLogP of 30.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(13-hexacyclo[14.8.0.02,11.03,8.012,14.018,23]tetracosa-1(24),2(11),3,5,7,9,16,18,20,22-decaenyl)-4-methyl-8-naphthalen-2-yl-2-[9-phenyl-7-[12-[8-phenyl-2-(9-phenylcarbazol-3-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-yl]carbazol-3-yl]-2,3-dihydro-1H-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 166945065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).