3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one

C46H30N4O — CID 164913544

IUPAC3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1ccc2c(c1)c(-c1ccccc1)nc1nc3ccccc3c(=O)n12
InChIInChI=1S/C46H30N4O/c1-46(2)36-22-20-27-12-6-7-15-30(27)42(36)34-25-33-31-16-9-11-19-39(31)49(41(33)26-37(34)46)29-21-23-40-35(24-29)43(28-13-4-3-5-14-28)48-45-47-38-18-10-8-17-32(38)44(51)50(40)45/h3-26H,1-2H3
InChIKeyMSEFGFQHEHZOTI-UHFFFAOYSA-N
MW654.77 g/mol
LogP10.62
Rot. Bonds2

About 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one

3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one (PubChem CID 164913544) has the molecular formula C46H30N4O and a molecular weight of 654.77 g/mol. Its IUPAC name is 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one
PubChem CID164913544
Molecular FormulaC46H30N4O
Molecular Weight654.77 g/mol
Exact Mass654.24
IUPAC Name3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1ccc2c(c1)c(-c1ccccc1)nc1nc3ccccc3c(=O)n12
InChIInChI=1S/C46H30N4O/c1-46(2)36-22-20-27-12-6-7-15-30(27)42(36)34-25-33-31-16-9-11-19-39(31)49(41(33)26-37(34)46)29-21-23-40-35(24-29)43(28-13-4-3-5-14-28)48-45-47-38-18-10-8-17-32(38)44(51)50(40)45/h3-26H,1-2H3
InChIKeyMSEFGFQHEHZOTI-UHFFFAOYSA-N
XLogP10.62
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one with MolForge

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Related Compounds

12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464936
12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163755346
12,12-dimethyl-9-phenyl-16-[3-(4-phenylquinazolin-2-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 139365743
20-bromo-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 139365840
12,12-dimethyl-16-naphthalen-2-yl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122464085
9,9-dimethyl-16-(9-phenylcarbazol-3-yl)-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718190
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154952080
2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66804832
6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenanthridine
CID 121337153
2-phenyl-3-(2-phenylnaphthalen-1-yl)-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118204076
3,6-bis(9-phenylcarbazol-3-yl)-9-[4-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-6-yl]carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]carbazole
CID 158717562
12,12,13,13-tetramethyl-17-(3-phenylquinoxalin-2-yl)-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(14),2,4,6,8,10,15,18,20,22,24-undecaene
CID 163479723

Frequently Asked Questions

What is the IUPAC name of 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one?
The IUPAC name of 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one (CID 164913544) is 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one?
The canonical SMILES for 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one is CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1ccc2c(c1)c(-c1ccccc1)nc1nc3ccccc3c(=O)n12.
What is the InChIKey of 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one?
The InChIKey is MSEFGFQHEHZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O/c1-46(2)36-22-20-27-12-6-7-15-30(27)42(36)34-25-33-31-16-9-11-19-39(31)49(41(33)26-37(34)46)29-21-23-40-35(24-29)43(28-13-4-3-5-14-28)48-45-47-38-18-10-8-17-32(38)44(51)50(40)45/h3-26H,1-2H3.
What are the key properties of 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one?
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one has a molecular weight of 654.77 g/mol, XLogP of 10.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-5-phenylquinazolino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 164913544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).