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

C50H43NOS — CID 158801339

IUPAC5,16-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
SMILESCC(C)(C)c1ccc2sc3c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4oc5ccc(C(C)(C)C)cc5c43)c2c1
InChIInChI=1S/C50H43NOS/c1-49(2,3)36-21-27-44-42(30-36)46-47(52-44)43(31-41-40-29-37(50(4,5)6)22-28-45(40)53-48(41)46)51(38-23-17-34(18-24-38)32-13-9-7-10-14-32)39-25-19-35(20-26-39)33-15-11-8-12-16-33/h7-31H,1-6H3
InChIKeyVHUOAQKEWUHZHC-UHFFFAOYSA-N
MW705.97 g/mol
LogP15.35
Rot. Bonds5

About 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

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 (PubChem CID 158801339) has the molecular formula C50H43NOS and a molecular weight of 705.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,16-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
PubChem CID158801339
Molecular FormulaC50H43NOS
Molecular Weight705.97 g/mol
Exact Mass705.31
IUPAC Name5,16-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
SMILESCC(C)(C)c1ccc2sc3c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4oc5ccc(C(C)(C)C)cc5c43)c2c1
InChIInChI=1S/C50H43NOS/c1-49(2,3)36-21-27-44-42(30-36)46-47(52-44)43(31-41-40-29-37(50(4,5)6)22-28-45(40)53-48(41)46)51(38-23-17-34(18-24-38)32-13-9-7-10-14-32)39-25-19-35(20-26-39)33-15-11-8-12-16-33/h7-31H,1-6H3
InChIKeyVHUOAQKEWUHZHC-UHFFFAOYSA-N
XLogP15.35
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.97
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
8-dibenzofuran-2-yl-2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 153311673
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-6-amine
CID 170032563
3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 146523172
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2sc3c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4oc5ccc(C(C)(C)C)cc5c43)c2c1.
What is the InChIKey of 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?
The InChIKey is VHUOAQKEWUHZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43NOS/c1-49(2,3)36-21-27-44-42(30-36)46-47(52-44)43(31-41-40-29-37(50(4,5)6)22-28-45(40)53-48(41)46)51(38-23-17-34(18-24-38)32-13-9-7-10-14-32)39-25-19-35(20-26-39)33-15-11-8-12-16-33/h7-31H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 705.97 g/mol, XLogP of 15.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158801339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).