2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C50H30N4O — CID 134404131

IUPAC2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CC(c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3c2oc2ccccc23)CC=C1c1ccccc1
InChIInChI=1S/C50H30N4O/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-49-46(36-18-8-11-21-42(36)55-49)52-50(51-45)54-41-28-38-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)44(48(38)53)43(41)37-27-26-31-14-4-5-15-33(31)47(37)54/h1-24,26-28,32H,25H2
InChIKeyGHLWVKBIJQVCRC-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.90
Rot. Bonds3

About 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134404131) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134404131
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=CC(c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3c2oc2ccccc23)CC=C1c1ccccc1
InChIInChI=1S/C50H30N4O/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-49-46(36-18-8-11-21-42(36)55-49)52-50(51-45)54-41-28-38-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)44(48(38)53)43(41)37-27-26-31-14-4-5-15-33(31)47(37)54/h1-24,26-28,32H,25H2
InChIKeyGHLWVKBIJQVCRC-UHFFFAOYSA-N
XLogP12.90
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carbazol-9-yl-2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130259399
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161229110
4-naphthalen-2-yl-2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258771
13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259956
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549
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
2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine
CID 130259884
2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 161201892
4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130258760
13-(4-naphthalen-2-ylquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 138708785
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]benzothiolo[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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159919595
2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157280122

Frequently Asked Questions

What is the IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 134404131) is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine is C1=CC(c2nc(-n3c4cc5c6ccccc6n6c7ccccc7c(c4c4ccc7ccccc7c43)c56)nc3c2oc2ccccc23)CC=C1c1ccccc1.
What is the InChIKey of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GHLWVKBIJQVCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-49-46(36-18-8-11-21-42(36)55-49)52-50(51-45)54-41-28-38-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)44(48(38)53)43(41)37-27-26-31-14-4-5-15-33(31)47(37)54/h1-24,26-28,32H,25H2.
What are the key properties of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 702.82 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134404131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).