2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C48H26N4O — CID 130258450

IUPAC2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

SMILESc1ccc2cc(-c3nc(-n4c5c6ccccc6ccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4c3oc3ccccc34)ccc2c1

InChIInChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)42-47-43(35-17-7-10-20-40(35)53-47)50-48(49-42)52-44-31-14-4-3-12-28(31)23-24-33(44)37-26-36-32-15-5-8-18-38(32)51-39-19-9-6-16-34(39)41(45(36)51)46(37)52/h1-26H

InChIKeyDIRKUSHBSSHSFU-UHFFFAOYSA-N

MW674.76 g/mol

LogP12.60

Rot. Bonds2

About 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130258450) has the molecular formula C48H26N4O and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name	2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID	130258450
Molecular Formula	C48H26N4O
Molecular Weight	674.76 g/mol
Exact Mass	674.21
IUPAC Name	2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILES	c1ccc2cc(-c3nc(-n4c5c6ccccc6ccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4c3oc3ccccc34)ccc2c1
InChI	InChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)42-47-43(35-17-7-10-20-40(35)53-47)50-48(49-42)52-44-31-14-4-3-12-28(31)23-24-33(44)37-26-36-32-15-5-8-18-38(32)51-39-19-9-6-16-34(39)41(45(36)51)46(37)52/h1-26H
InChIKey	DIRKUSHBSSHSFU-UHFFFAOYSA-N
XLogP	12.60
TPSA	48.26 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 130258450) is 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5c6ccccc6ccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4c3oc3ccccc34)ccc2c1.

What is the InChIKey of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is DIRKUSHBSSHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)42-47-43(35-17-7-10-20-40(35)53-47)50-48(49-42)52-44-31-14-4-3-12-28(31)23-24-33(44)37-26-36-32-15-5-8-18-38(32)51-39-19-9-6-16-34(39)41(45(36)51)46(37)52/h1-26H.

What are the key properties of 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 674.76 g/mol, XLogP of 12.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).