17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine

C48H31NOS — CID 170536107

IUPAC17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)ccc4c3sc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)49(38-26-22-35(23-27-38)33-14-6-2-7-15-33)47-39(36-16-8-3-9-17-36)28-29-41-46-44(51-48(41)47)31-30-43-45(46)40-18-10-11-19-42(40)50-43/h1-31H
InChIKeyRKNBRKHZCZMKQX-UHFFFAOYSA-N
MW669.85 g/mol
LogP14.42
Rot. Bonds6

About 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine

17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine (PubChem CID 170536107) has the molecular formula C48H31NOS and a molecular weight of 669.85 g/mol. Its IUPAC name is 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine.

Molecular Properties

Compound Name17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine
PubChem CID170536107
Molecular FormulaC48H31NOS
Molecular Weight669.85 g/mol
Exact Mass669.21
IUPAC Name17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)ccc4c3sc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)49(38-26-22-35(23-27-38)33-14-6-2-7-15-33)47-39(36-16-8-3-9-17-36)28-29-41-46-44(51-48(41)47)31-30-43-45(46)40-18-10-11-19-42(40)50-43/h1-31H
InChIKeyRKNBRKHZCZMKQX-UHFFFAOYSA-N
XLogP14.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine with MolForge

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Related Compounds

N-(3-phenyldibenzothiophen-4-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 171435219
N-(4-dibenzofuran-2-ylphenyl)-N,3-diphenyldibenzothiophen-4-amine
CID 171434947
6-phenyl-N,N-bis(4-phenylphenyl)-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-7-amine
CID 170535880
N-(3-phenyldibenzothiophen-4-yl)-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 171434810
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-yl-3-phenyldibenzothiophen-4-amine
CID 171435403
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-3-amine
CID 171435473
N-dibenzofuran-1-yl-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 171435164
N-(4-dibenzothiophen-1-ylphenyl)-3-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435085
3-phenyl-N-[4-(6-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 171434586
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435440
4-phenyl-N-(4-phenylphenyl)-N-[4-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]aniline
CID 138650764
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435294

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine?
The IUPAC name of 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine (CID 170536107) is 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine.
What is the SMILES notation for 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine?
The canonical SMILES for 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c(-c4ccccc4)ccc4c3sc3ccc5oc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine?
The InChIKey is RKNBRKHZCZMKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NOS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)49(38-26-22-35(23-27-38)33-14-6-2-7-15-33)47-39(36-16-8-3-9-17-36)28-29-41-46-44(51-48(41)47)31-30-43-45(46)40-18-10-11-19-42(40)50-43/h1-31H.
What are the key properties of 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine?
17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine has a molecular weight of 669.85 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine is sourced from PubChem (CID 170536107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).