2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C104H58N8OS — CID 134370541

About 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134370541) has the molecular formula C104H58N8OS and a molecular weight of 1467.73 g/mol. Its IUPAC name is 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 134370541
• Molecular Formula: C104H58N8OS
• Molecular Weight: 1467.73 g/mol
• Exact Mass: 1466.45
• IUPAC Name: 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6c(-c7cccc(-c8nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12c%12ccccc%12c%11c%11c%12ccccc%12n(-c%12ccccc%12)c%11c%109)c9sc%10ccccc%10c9n8)c7)cccc6c5c5c6ccccc6n(-c6ccccc6)c5c43)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C104H58N8OS/c1-4-30-59(31-5-1)101-105-93-75-48-20-26-56-82(75)113-99(93)103(107-101)111-80-54-24-18-46-73(80)91-87-70-43-15-14-42-69(70)84-64(50-29-51-77(84)88(87)92-72-45-17-23-53-79(72)110(96(92)97(91)111)63-36-8-3-9-37-63)60-32-28-33-61(58-60)102-106-94-76-49-21-27-57-83(76)114-100(94)104(108-102)112-81-55-25-19-47-74(81)90-86-68-41-13-11-39-66(68)65-38-10-12-40-67(65)85(86)89-71-44-16-22-52-78(71)109(95(89)98(90)112)62-34-6-2-7-35-62/h1-58H
• InChIKey: OQHZLNUDDGLMMA-UHFFFAOYSA-N
• XLogP: 27.84
• TPSA: 84.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.73
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 134370541) is 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6c(-c7cccc(-c8nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12c%12ccccc%12c%11c%11c%12ccccc%12n(-c%12ccccc%12)c%11c%109)c9sc%10ccccc%10c9n8)c7)cccc6c5c5c6ccccc6n(-c6ccccc6)c5c43)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is OQHZLNUDDGLMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H58N8OS/c1-4-30-59(31-5-1)101-105-93-75-48-20-26-56-82(75)113-99(93)103(107-101)111-80-54-24-18-46-73(80)91-87-70-43-15-14-42-69(70)84-64(50-29-51-77(84)88(87)92-72-45-17-23-53-79(72)110(96(92)97(91)111)63-36-8-3-9-37-63)60-32-28-33-61(58-60)102-106-94-76-49-21-27-57-83(76)114-100(94)104(108-102)112-81-55-25-19-47-74(81)90-86-68-41-13-11-39-66(68)65-38-10-12-40-67(65)85(86)89-71-44-16-22-52-78(71)109(95(89)98(90)112)62-34-6-2-7-35-62/h1-58H.

What are the key properties of 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1467.73 g/mol, XLogP of 27.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[12-phenyl-25-[3-[4-(12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21(26),22,24,27,29,31-pentadecaen-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134370541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).