N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

C42H27NOS — CID 161198393

IUPACN,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-3-11-28(12-4-1)30-19-23-32(24-20-30)43(33-25-21-31(22-26-33)29-13-5-2-6-14-29)37-27-36-34-15-8-10-18-39(34)45-42(36)40-35-16-7-9-17-38(35)44-41(37)40/h1-27H
InChIKeyYPAPDJWTPXXQDW-UHFFFAOYSA-N
MW593.75 g/mol
LogP12.76
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine

N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (PubChem CID 161198393) has the molecular formula C42H27NOS and a molecular weight of 593.75 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
PubChem CID161198393
Molecular FormulaC42H27NOS
Molecular Weight593.75 g/mol
Exact Mass593.18
IUPAC NameN,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-3-11-28(12-4-1)30-19-23-32(24-20-30)43(33-25-21-31(22-26-33)29-13-5-2-6-14-29)37-27-36-34-15-8-10-18-39(34)45-42(36)40-35-16-7-9-17-38(35)44-41(37)40/h1-27H
InChIKeyYPAPDJWTPXXQDW-UHFFFAOYSA-N
XLogP12.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine with MolForge

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Related Compounds

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 159533603
N-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 170929891
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 157195028
N-(2,4-diphenylphenyl)-N-phenyl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-amine
CID 160840635
5,16-ditert-butyl-N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-11-amine
CID 158801339
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-6-amine
CID 170032563
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
N-[3-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 177084667
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186805
N-naphthalen-1-yl-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132581

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine (CID 161198393) is N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
The InChIKey is YPAPDJWTPXXQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NOS/c1-3-11-28(12-4-1)30-19-23-32(24-20-30)43(33-25-21-31(22-26-33)29-13-5-2-6-14-29)37-27-36-34-15-8-10-18-39(34)45-42(36)40-35-16-7-9-17-38(35)44-41(37)40/h1-27H.
What are the key properties of N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine?
N,N-bis(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine has a molecular weight of 593.75 g/mol, XLogP of 12.76, 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)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine is sourced from PubChem (CID 161198393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).