N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine

C60H36N4S2 — CID 129179036

IUPACN-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(-c2ccc(N(c3ncc4c(n3)sc3ccccc34)c3cccc4sc5ccc(-c6ccc7c8ccccc8n(-c8ccc9ccc%10ccccc%10c9c8)c7c6)cc5c34)cc2)cc1
InChIInChI=1S/C60H36N4S2/c1-2-11-37(12-3-1)38-23-28-43(29-24-38)64(60-61-36-51-48-16-7-9-19-55(48)66-59(51)62-60)53-18-10-20-57-58(53)50-33-41(27-32-56(50)65-57)42-26-31-47-46-15-6-8-17-52(46)63(54(47)34-42)44-30-25-40-22-21-39-13-4-5-14-45(39)49(40)35-44/h1-36H
InChIKeyUVCSCQHHBZILQP-UHFFFAOYSA-N
MW877.11 g/mol
LogP17.42
Rot. Bonds6

About N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine

N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine (PubChem CID 129179036) has the molecular formula C60H36N4S2 and a molecular weight of 877.11 g/mol. Its IUPAC name is N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine
PubChem CID129179036
Molecular FormulaC60H36N4S2
Molecular Weight877.11 g/mol
Exact Mass876.24
IUPAC NameN-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILESc1ccc(-c2ccc(N(c3ncc4c(n3)sc3ccccc34)c3cccc4sc5ccc(-c6ccc7c8ccccc8n(-c8ccc9ccc%10ccccc%10c9c8)c7c6)cc5c34)cc2)cc1
InChIInChI=1S/C60H36N4S2/c1-2-11-37(12-3-1)38-23-28-43(29-24-38)64(60-61-36-51-48-16-7-9-19-55(48)66-59(51)62-60)53-18-10-20-57-58(53)50-33-41(27-32-56(50)65-57)42-26-31-47-46-15-6-8-17-52(46)63(54(47)34-42)44-30-25-40-22-21-39-13-4-5-14-45(39)49(40)35-44/h1-36H
InChIKeyUVCSCQHHBZILQP-UHFFFAOYSA-N
XLogP17.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.11
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine (CID 129179036) is N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine is c1ccc(-c2ccc(N(c3ncc4c(n3)sc3ccccc34)c3cccc4sc5ccc(-c6ccc7c8ccccc8n(-c8ccc9ccc%10ccccc%10c9c8)c7c6)cc5c34)cc2)cc1.
What is the InChIKey of N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UVCSCQHHBZILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4S2/c1-2-11-37(12-3-1)38-23-28-43(29-24-38)64(60-61-36-51-48-16-7-9-19-55(48)66-59(51)62-60)53-18-10-20-57-58(53)50-33-41(27-32-56(50)65-57)42-26-31-47-46-15-6-8-17-52(46)63(54(47)34-42)44-30-25-40-22-21-39-13-4-5-14-45(39)49(40)35-44/h1-36H.
What are the key properties of N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine has a molecular weight of 877.11 g/mol, XLogP of 17.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 129179036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).