N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine

C38H27NO — CID 174300614

IUPACN-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine
SMILESC1=c2oc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c2=CCC1
InChIInChI=1S/C38H27NO/c1-3-9-26(10-4-1)27-17-20-31(21-18-27)39(30-11-5-2-6-12-30)32-22-24-33-29(25-32)16-15-28-19-23-35-34-13-7-8-14-36(34)40-38(35)37(28)33/h1-6,9-25H,7-8H2
InChIKeyMAYUYCAQQORGGT-UHFFFAOYSA-N
MW513.64 g/mol
LogP9.23
Rot. Bonds4

About N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine

N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine (PubChem CID 174300614) has the molecular formula C38H27NO and a molecular weight of 513.64 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine
PubChem CID174300614
Molecular FormulaC38H27NO
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine
SMILESC1=c2oc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c2=CCC1
InChIInChI=1S/C38H27NO/c1-3-9-26(10-4-1)27-17-20-31(21-18-27)39(30-11-5-2-6-12-30)32-22-24-33-29(25-32)16-15-28-19-23-35-34-13-7-8-14-36(34)40-38(35)37(28)33/h1-6,9-25H,7-8H2
InChIKeyMAYUYCAQQORGGT-UHFFFAOYSA-N
XLogP9.23
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59754872
N-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 159701047
N-(3,5-diphenylphenyl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenyl-N-[4-(3-phenylphenyl)phenyl]-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 162215489
2-N,7-N,7-N-triphenyl-2-N-[4-[4-(N-[7-(N-phenylanilino)phenanthren-2-yl]anilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754854
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
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N,N-bis(4-phenylphenyl)chrysen-2-amine
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8-N,8-N,23-N,23-N-tetrakis(4-phenylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.06,11.019,28.020,25]octacosa-1(17),2(14),3(12),4,6(11),7,9,15,19(28),20(25),21,23,26-tridecaene-8,23-diamine
CID 155361597
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
N-naphthalen-2-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-amine
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine (CID 174300614) is N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine is C1=c2oc3c(ccc4ccc5cc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)ccc5c43)c2=CCC1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine?
The InChIKey is MAYUYCAQQORGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO/c1-3-9-26(10-4-1)27-17-20-31(21-18-27)39(30-11-5-2-6-12-30)32-22-24-33-29(25-32)16-15-28-19-23-35-34-13-7-8-14-36(34)40-38(35)37(28)33/h1-6,9-25H,7-8H2.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine?
N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine has a molecular weight of 513.64 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,8,11,14,16(21),17,19-nonaen-18-amine is sourced from PubChem (CID 174300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).