14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine

C49H33NO — CID 134392887

IUPAC14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1oc3cc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)ccc3c21
InChIInChI=1S/C49H33NO/c1-49(2)41-22-12-11-21-39(41)47-42(49)25-26-45-48(47)40-24-23-32(29-46(40)51-45)50(43-27-30-13-3-5-15-33(30)35-17-7-9-19-37(35)43)44-28-31-14-4-6-16-34(31)36-18-8-10-20-38(36)44/h3-29H,1-2H3
InChIKeyIYYRZBPOJXEORQ-UHFFFAOYSA-N
MW651.81 g/mol
LogP13.97
Rot. Bonds3

About 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine

14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine (PubChem CID 134392887) has the molecular formula C49H33NO and a molecular weight of 651.81 g/mol. Its IUPAC name is 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine.

Molecular Properties

Compound Name14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
PubChem CID134392887
Molecular FormulaC49H33NO
Molecular Weight651.81 g/mol
Exact Mass651.26
IUPAC Name14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1oc3cc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)ccc3c21
InChIInChI=1S/C49H33NO/c1-49(2)41-22-12-11-21-39(41)47-42(49)25-26-45-48(47)40-24-23-32(29-46(40)51-45)50(43-27-30-13-3-5-15-33(30)35-17-7-9-19-37(35)43)44-28-31-14-4-6-16-34(31)36-18-8-10-20-38(36)44/h3-29H,1-2H3
InChIKeyIYYRZBPOJXEORQ-UHFFFAOYSA-N
XLogP13.97
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine with MolForge

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Related Compounds

N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
CID 170139265
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-yl-6-phenylnaphtho[2,3-b][1]benzofuran-3-amine
CID 169295604
2-N,2-N-di(dibenzofuran-3-yl)-9,9-dimethyl-7-N-phenanthren-9-yl-7-N-phenylfluorene-2,7-diamine
CID 89295879
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-amine
CID 170353038
N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine
CID 163930390
N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 170140140
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
CID 170140041
N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)dibenzofuran-2-amine
CID 177280648
N-phenanthren-9-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-3-amine
CID 121400530
N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177280924

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine?
The IUPAC name of 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine (CID 134392887) is 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine.
What is the SMILES notation for 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine?
The canonical SMILES for 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine is CC1(C)c2ccccc2-c2c1ccc1oc3cc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)ccc3c21.
What is the InChIKey of 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine?
The InChIKey is IYYRZBPOJXEORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NO/c1-49(2)41-22-12-11-21-39(41)47-42(49)25-26-45-48(47)40-24-23-32(29-46(40)51-45)50(43-27-30-13-3-5-15-33(30)35-17-7-9-19-37(35)43)44-28-31-14-4-6-16-34(31)36-18-8-10-20-38(36)44/h3-29H,1-2H3.
What are the key properties of 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine?
14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine has a molecular weight of 651.81 g/mol, XLogP of 13.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine is sourced from PubChem (CID 134392887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).