N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine

C44H29NO — CID 171433087

IUPACN,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4ccccc4)cc4oc5c6ccccc6c6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C44H29NO/c1-4-14-30(15-5-1)32-24-26-35(27-25-32)45(34-18-8-3-9-19-34)40-28-33(31-16-6-2-7-17-31)29-41-43(40)42-38-22-12-10-20-36(38)37-21-11-13-23-39(37)44(42)46-41/h1-29H
InChIKeyRXHDCDVGGQCDKE-UHFFFAOYSA-N
MW587.72 g/mol
LogP12.70
Rot. Bonds5

About N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine

N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine (PubChem CID 171433087) has the molecular formula C44H29NO and a molecular weight of 587.72 g/mol. Its IUPAC name is N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine.

Molecular Properties

Compound NameN,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
PubChem CID171433087
Molecular FormulaC44H29NO
Molecular Weight587.72 g/mol
Exact Mass587.22
IUPAC NameN,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4ccccc4)cc4oc5c6ccccc6c6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C44H29NO/c1-4-14-30(15-5-1)32-24-26-35(27-25-32)45(34-18-8-3-9-19-34)40-28-33(31-16-6-2-7-17-31)29-41-43(40)42-38-22-12-10-20-36(38)37-21-11-13-23-39(37)44(42)46-41/h1-29H
InChIKeyRXHDCDVGGQCDKE-UHFFFAOYSA-N
XLogP12.70
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine with MolForge

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Related Compounds

N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine
CID 171433463
5,9-diphenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 167253438
4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 171433357
16-phenyl-N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
CID 171433561
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 160898222
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
N,N-bis(4-phenylphenyl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-4-amine
CID 165037570
N-naphthalen-1-yl-N,16-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433507
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260370
N-(4-dibenzofuran-4-ylphenyl)-N,17-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-amine
CID 171433672
4-phenyl-N-[4-(17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171433109
10-N,10-N,25-N,25-N-tetrakis(4-phenylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-10,25-diamine
CID 155359774

Frequently Asked Questions

What is the IUPAC name of N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The IUPAC name of N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine (CID 171433087) is N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine.
What is the SMILES notation for N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The canonical SMILES for N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4ccccc4)cc4oc5c6ccccc6c6ccccc6c5c34)cc2)cc1.
What is the InChIKey of N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
The InChIKey is RXHDCDVGGQCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO/c1-4-14-30(15-5-1)32-24-26-35(27-25-32)45(34-18-8-3-9-19-34)40-28-33(31-16-6-2-7-17-31)29-41-43(40)42-38-22-12-10-20-36(38)37-21-11-13-23-39(37)44(42)46-41/h1-29H.
What are the key properties of N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine?
N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine has a molecular weight of 587.72 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,18-diphenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-amine is sourced from PubChem (CID 171433087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).