2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C54H30N4S — CID 149085173

About 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 149085173) has the molecular formula C54H30N4S and a molecular weight of 766.93 g/mol. Its IUPAC name is 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 149085173
• Molecular Formula: C54H30N4S
• Molecular Weight: 766.93 g/mol
• Exact Mass: 766.22
• IUPAC Name: 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccc6c(c7cccc8c9ccccc9n6c87)c5c5ccc6ccccc6c54)c4ccccc34)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C54H30N4S/c1-2-14-32(15-3-1)49-53-50(39-20-9-11-24-46(39)59-53)56-54(55-49)38-27-28-43(35-18-7-6-17-34(35)38)58-45-30-29-44-47(48(45)41-26-25-31-13-4-5-16-33(31)51(41)58)40-22-12-21-37-36-19-8-10-23-42(36)57(44)52(37)40/h1-30H
• InChIKey: QRCMOTQSTNUVLH-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.93
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 149085173) is 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccc6c(c7cccc8c9ccccc9n6c87)c5c5ccc6ccccc6c54)c4ccccc34)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is QRCMOTQSTNUVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4S/c1-2-14-32(15-3-1)49-53-50(39-20-9-11-24-46(39)59-53)56-54(55-49)38-27-28-43(35-18-7-6-17-34(35)38)58-45-30-29-44-47(48(45)41-26-25-31-13-4-5-16-33(31)51(41)58)40-22-12-21-37-36-19-8-10-23-42(36)57(44)52(37)40/h1-30H.

What are the key properties of 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 766.93 g/mol, XLogP of 14.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).