N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine

C42H27NO2 — CID 171050107

IUPACN,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5cc6c(cc5c34)oc3ccccc36)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)43(33-24-20-31(21-25-33)29-12-5-2-6-13-29)37-15-9-17-39-42(37)36-27-40-35(26-41(36)45-39)34-14-7-8-16-38(34)44-40/h1-27H
InChIKeyJBUBGFDSQISLMG-UHFFFAOYSA-N
MW577.68 g/mol
LogP12.29
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine

N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine (PubChem CID 171050107) has the molecular formula C42H27NO2 and a molecular weight of 577.68 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine
PubChem CID171050107
Molecular FormulaC42H27NO2
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC NameN,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5cc6c(cc5c34)oc3ccccc36)cc2)cc1
InChIInChI=1S/C42H27NO2/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)43(33-24-20-31(21-25-33)29-12-5-2-6-13-29)37-15-9-17-39-42(37)36-27-40-35(26-41(36)45-39)34-14-7-8-16-38(34)44-40/h1-27H
InChIKeyJBUBGFDSQISLMG-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,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine with MolForge

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Related Compounds

N,N,17-triphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaen-5-amine
CID 171050359
8-(8-dibenzofuran-3-yldibenzofuran-2-yl)-N,N-diphenyldibenzofuran-1-amine
CID 174244453
8-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 167397321
N-[3-[3-[N-dibenzofuran-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167086573
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-1-amine
CID 172502866
N-dibenzofuran-1-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(21),17,19-decaen-18-amine
CID 170778911
N-[4-(7-phenylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 139352752
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186868
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 174321862
N-[4-(3-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 168805436
N-(2-dibenzofuran-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 155186723

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine (CID 171050107) is N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5cc6c(cc5c34)oc3ccccc36)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine?
The InChIKey is JBUBGFDSQISLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO2/c1-3-10-28(11-4-1)30-18-22-32(23-19-30)43(33-24-20-31(21-25-33)29-12-5-2-6-13-29)37-15-9-17-39-42(37)36-27-40-35(26-41(36)45-39)34-14-7-8-16-38(34)44-40/h1-27H.
What are the key properties of N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine?
N,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-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,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine is sourced from PubChem (CID 171050107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).