N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine

C46H38N8S — CID 59793435

IUPACN-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)sc(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C46H38N8S/c1-45(2)34-24-25-46(45,3)44-39(34)51-40-41(52-44)43(31-18-22-33(23-19-31)54(37-14-6-10-28-49-37)38-15-7-11-29-50-38)55-42(40)30-16-20-32(21-17-30)53(35-12-4-8-26-47-35)36-13-5-9-27-48-36/h4-23,26-29,34H,24-25H2,1-3H3
InChIKeyXCZIAARTIWHTPF-UHFFFAOYSA-N
MW734.93 g/mol
LogP11.72
Rot. Bonds8

About N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine

N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 59793435) has the molecular formula C46H38N8S and a molecular weight of 734.93 g/mol. Its IUPAC name is N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine
PubChem CID59793435
Molecular FormulaC46H38N8S
Molecular Weight734.93 g/mol
Exact Mass734.29
IUPAC NameN-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine
SMILESCC12CCC(c3nc4c(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)sc(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)c4nc31)C2(C)C
InChIInChI=1S/C46H38N8S/c1-45(2)34-24-25-46(45,3)44-39(34)51-40-41(52-44)43(31-18-22-33(23-19-31)54(37-14-6-10-28-49-37)38-15-7-11-29-50-38)55-42(40)30-16-20-32(21-17-30)53(35-12-4-8-26-47-35)36-13-5-9-27-48-36/h4-23,26-29,34H,24-25H2,1-3H3
InChIKeyXCZIAARTIWHTPF-UHFFFAOYSA-N
XLogP11.72
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine (CID 59793435) is N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine is CC12CCC(c3nc4c(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)sc(-c5ccc(N(c6ccccn6)c6ccccn6)cc5)c4nc31)C2(C)C.
What is the InChIKey of N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is XCZIAARTIWHTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8S/c1-45(2)34-24-25-46(45,3)44-39(34)51-40-41(52-44)43(31-18-22-33(23-19-31)54(37-14-6-10-28-49-37)38-15-7-11-29-50-38)55-42(40)30-16-20-32(21-17-30)53(35-12-4-8-26-47-35)36-13-5-9-27-48-36/h4-23,26-29,34H,24-25H2,1-3H3.
What are the key properties of N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine?
N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 734.93 g/mol, XLogP of 11.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[4-(dipyridin-2-ylamino)phenyl]-11,14,14-trimethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 59793435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).