N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine

C42H27NO2 — CID 171050331

IUPACN,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc5c(cc34)oc3ccc(-c4ccccc4)cc35)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-4-10-28(11-5-1)30-16-19-33(20-17-30)43(32-14-8-3-9-15-32)34-21-22-35-37-26-42-38(27-41(37)45-40(35)25-34)36-24-31(18-23-39(36)44-42)29-12-6-2-7-13-29/h1-27H
InChIKeyVXDYOCSXQSTHMQ-UHFFFAOYSA-N
MW577.68 g/mol
LogP12.29
Rot. Bonds5

About N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine

N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine (PubChem CID 171050331) has the molecular formula C42H27NO2 and a molecular weight of 577.68 g/mol. Its IUPAC name is N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine.

Molecular Properties

Compound NameN,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
PubChem CID171050331
Molecular FormulaC42H27NO2
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC NameN,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc5c(cc34)oc3ccc(-c4ccccc4)cc35)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-4-10-28(11-5-1)30-16-19-33(20-17-30)43(32-14-8-3-9-15-32)34-21-22-35-37-26-42-38(27-41(37)45-40(35)25-34)36-24-31(18-23-39(36)44-42)29-12-6-2-7-13-29/h1-27H
InChIKeyVXDYOCSXQSTHMQ-UHFFFAOYSA-N
XLogP12.29
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine?
The IUPAC name of N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine (CID 171050331) is N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine.
What is the SMILES notation for N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine?
The canonical SMILES for N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc5c(cc34)oc3ccc(-c4ccccc4)cc35)cc2)cc1.
What is the InChIKey of N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine?
The InChIKey is VXDYOCSXQSTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2/c1-4-10-28(11-5-1)30-16-19-33(20-17-30)43(32-14-8-3-9-15-32)34-21-22-35-37-26-42-38(27-41(37)45-40(35)25-34)36-24-31(18-23-39(36)44-42)29-12-6-2-7-13-29/h1-27H.
What are the key properties of N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine?
N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine has a molecular weight of 577.68 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,16-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine is sourced from PubChem (CID 171050331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).