12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine

C55H38N2O — CID 146213039

IUPAC12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine
SMILESCC1(C)c2ccccc2N(c2cc3c4ccccc4c(N(c4ccccc4)c4ccc5ccccc5c4)cc3c3ccccc23)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C55H38N2O/c1-55(2)47-25-13-14-26-49(47)57(52-34-54-46(31-48(52)55)43-24-12-15-27-53(43)58-54)51-33-45-39-20-8-10-22-41(39)50(32-44(45)40-21-9-11-23-42(40)51)56(37-18-4-3-5-19-37)38-29-28-35-16-6-7-17-36(35)30-38/h3-34H,1-2H3
InChIKeyKSZIXGAESKYZPX-UHFFFAOYSA-N
MW742.92 g/mol
LogP15.78
Rot. Bonds4

About 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine

12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine (PubChem CID 146213039) has the molecular formula C55H38N2O and a molecular weight of 742.92 g/mol. Its IUPAC name is 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine.

Molecular Properties

Compound Name12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine
PubChem CID146213039
Molecular FormulaC55H38N2O
Molecular Weight742.92 g/mol
Exact Mass742.30
IUPAC Name12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine
SMILESCC1(C)c2ccccc2N(c2cc3c4ccccc4c(N(c4ccccc4)c4ccc5ccccc5c4)cc3c3ccccc23)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C55H38N2O/c1-55(2)47-25-13-14-26-49(47)57(52-34-54-46(31-48(52)55)43-24-12-15-27-53(43)58-54)51-33-45-39-20-8-10-22-41(39)50(32-44(45)40-21-9-11-23-42(40)51)56(37-18-4-3-5-19-37)38-29-28-35-16-6-7-17-36(35)30-38/h3-34H,1-2H3
InChIKeyKSZIXGAESKYZPX-UHFFFAOYSA-N
XLogP15.78
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine with MolForge

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Related Compounds

7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine
CID 146213041
14-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213492
2-N,2-N-di(dibenzofuran-3-yl)-9,9-dimethyl-7-N-phenanthren-9-yl-7-N-phenylfluorene-2,7-diamine
CID 89295879
9,9-dimethyl-N-naphthalen-2-yl-N-[4-(2-phenyldibenzofuran-3-yl)phenyl]fluoren-2-amine;N,N-diphenyl-4-[4-(2-phenyldibenzofuran-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]aniline;4-phenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 161039193
6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine
CID 146213038
N-naphthalen-2-yl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779635
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290141
N-naphthalen-2-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 118405743
N-(11,11-dimethylbenzo[b]fluoren-8-yl)-N-phenyldibenzofuran-2-amine
CID 156554384
N-naphthalen-2-yl-N-phenyl-5-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)naphthalen-1-amine
CID 70893250
8-N,22-N-di(dibenzofuran-2-yl)-15,15-dimethyl-8-N,22-N-bis(4-naphthalen-2-ylphenyl)-5,25-dioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 163982454
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290139

Frequently Asked Questions

What is the IUPAC name of 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine?
The IUPAC name of 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine (CID 146213039) is 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine.
What is the SMILES notation for 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine?
The canonical SMILES for 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine is CC1(C)c2ccccc2N(c2cc3c4ccccc4c(N(c4ccccc4)c4ccc5ccccc5c4)cc3c3ccccc23)c2cc3oc4ccccc4c3cc21.
What is the InChIKey of 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine?
The InChIKey is KSZIXGAESKYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2O/c1-55(2)47-25-13-14-26-49(47)57(52-34-54-46(31-48(52)55)43-24-12-15-27-53(43)58-54)51-33-45-39-20-8-10-22-41(39)50(32-44(45)40-21-9-11-23-42(40)51)56(37-18-4-3-5-19-37)38-29-28-35-16-6-7-17-36(35)30-38/h3-34H,1-2H3.
What are the key properties of 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine?
12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine has a molecular weight of 742.92 g/mol, XLogP of 15.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine is sourced from PubChem (CID 146213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).