5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene

C39H30N4O — CID 167225842

IUPAC5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene
SMILESC=C/C=C\c1c(C)n(-c2nc(-c3ccccc3)c3ccccc3n2)c2c3c(c4ccccc4c12)C(C)(C)c1ncccc1O3
InChIInChI=1S/C39H30N4O/c1-5-6-17-26-24(2)43(38-41-30-21-13-12-20-29(30)34(42-38)25-15-8-7-9-16-25)35-32(26)27-18-10-11-19-28(27)33-36(35)44-31-22-14-23-40-37(31)39(33,3)4/h5-23H,1H2,2-4H3/b17-6-
InChIKeyQSMFAKQNYQJLJZ-FMQZQXMHSA-N
MW570.70 g/mol
LogP9.73
Rot. Bonds4

About 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene

5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene (PubChem CID 167225842) has the molecular formula C39H30N4O and a molecular weight of 570.70 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene
PubChem CID167225842
Molecular FormulaC39H30N4O
Molecular Weight570.70 g/mol
Exact Mass570.24
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene
SMILESC=C/C=C\c1c(C)n(-c2nc(-c3ccccc3)c3ccccc3n2)c2c3c(c4ccccc4c12)C(C)(C)c1ncccc1O3
InChIInChI=1S/C39H30N4O/c1-5-6-17-26-24(2)43(38-41-30-21-13-12-20-29(30)34(42-38)25-15-8-7-9-16-25)35-32(26)27-18-10-11-19-28(27)33-36(35)44-31-22-14-23-40-37(31)39(33,3)4/h5-23H,1H2,2-4H3/b17-6-
InChIKeyQSMFAKQNYQJLJZ-FMQZQXMHSA-N
XLogP9.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene with MolForge

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Related Compounds

5-[(1Z)-buta-1,3-dienyl]-4-methyl-20-(4-phenylquinazolin-2-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 134271556
24,24-dimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-3,5-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 139310417
19-(9,9-dimethylfluoren-4-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142571088
18,18-dimethyl-3-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-25-oxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837271
5-(4-phenylquinazolin-2-yl)spiro[indeno[1,2-c]carbazole-12,9'-xanthene]
CID 129133162
19-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142568396
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
5-(4-phenylquinazolin-2-yl)spiro[indeno[1,2-b]carbazole-11,9'-xanthene]
CID 129133161
5,20-dimethyl-24-(4-phenylquinazolin-2-yl)-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 146214208
19-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-2,16-dioxa-9,19-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
CID 155419303
9-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)quinazolin-4-yl]-[1]benzofuro[3,2-b]pyridine
CID 130327429

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene (CID 167225842) is 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene is C=C/C=C\c1c(C)n(-c2nc(-c3ccccc3)c3ccccc3n2)c2c3c(c4ccccc4c12)C(C)(C)c1ncccc1O3.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene?
The InChIKey is QSMFAKQNYQJLJZ-FMQZQXMHSA-N. The full InChI is InChI=1S/C39H30N4O/c1-5-6-17-26-24(2)43(38-41-30-21-13-12-20-29(30)34(42-38)25-15-8-7-9-16-25)35-32(26)27-18-10-11-19-28(27)33-36(35)44-31-22-14-23-40-37(31)39(33,3)4/h5-23H,1H2,2-4H3/b17-6-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene?
5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene has a molecular weight of 570.70 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4,14,14-trimethyl-3-(4-phenylquinazolin-2-yl)-21-oxa-3,16-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15(20),16,18-nonaene is sourced from PubChem (CID 167225842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).