2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine

C56H32N4OS — CID 130397968

IUPAC2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine

SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6cc7c8ccccc8n(-c8nc(-c9cccc%10ccccc9%10)nc9c8oc8ccccc89)c7cc6sc5c43)cc2)cc1

InChIInChI=1S/C56H32N4OS/c1-2-13-33(14-3-1)34-25-27-36(28-26-34)59-46-22-9-6-18-38(46)40-29-30-41-45-31-44-39-19-7-10-23-47(39)60(48(44)32-50(45)62-54(41)52(40)59)56-53-51(43-20-8-11-24-49(43)61-53)57-55(58-56)42-21-12-16-35-15-4-5-17-37(35)42/h1-32H

InChIKeySTMVXTOQPIFDMS-UHFFFAOYSA-N

MW808.97 g/mol

LogP15.43

Rot. Bonds4

About 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine

2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130397968) has the molecular formula C56H32N4OS and a molecular weight of 808.97 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name	2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID	130397968
Molecular Formula	C56H32N4OS
Molecular Weight	808.97 g/mol
Exact Mass	808.23
IUPAC Name	2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILES	c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6cc7c8ccccc8n(-c8nc(-c9cccc%10ccccc9%10)nc9c8oc8ccccc89)c7cc6sc5c43)cc2)cc1
InChI	InChI=1S/C56H32N4OS/c1-2-13-33(14-3-1)34-25-27-36(28-26-34)59-46-22-9-6-18-38(46)40-29-30-41-45-31-44-39-19-7-10-23-47(39)60(48(44)32-50(45)62-54(41)52(40)59)56-53-51(43-20-8-11-24-49(43)61-53)57-55(58-56)42-21-12-16-35-15-4-5-17-37(35)42/h1-32H
InChIKey	STMVXTOQPIFDMS-UHFFFAOYSA-N
XLogP	15.43
TPSA	48.78 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 130397968) is 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6cc7c8ccccc8n(-c8nc(-c9cccc%10ccccc9%10)nc9c8oc8ccccc89)c7cc6sc5c43)cc2)cc1.

What is the InChIKey of 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is STMVXTOQPIFDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS/c1-2-13-33(14-3-1)34-25-27-36(28-26-34)59-46-22-9-6-18-38(46)40-29-30-41-45-31-44-39-19-7-10-23-47(39)60(48(44)32-50(45)62-54(41)52(40)59)56-53-51(43-20-8-11-24-49(43)61-53)57-55(58-56)42-21-12-16-35-15-4-5-17-37(35)42/h1-32H.

What are the key properties of 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine?

2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 808.97 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-4-[18-(4-phenylphenyl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130397968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).