10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene

C44H43IN2 — CID 137482498

IUPAC10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC1(C)c2c(-c3cccc4c(-c5nc6ccccc6c6c5C5(C)CCC6C5(C)C)cccc34)nc3ccccc3c2C(CI)C1(C)C
InChIInChI=1S/C44H43IN2/c1-41(2)32(24-45)36-30-15-9-11-21-34(30)46-39(37(36)43(41,5)6)27-18-12-17-26-25(27)16-13-19-28(26)40-38-35(29-14-8-10-20-33(29)47-40)31-22-23-44(38,7)42(31,3)4/h8-21,31-32H,22-24H2,1-7H3
InChIKeyBIWAGNOKOLYWKW-UHFFFAOYSA-N
MW726.75 g/mol
LogP12.28
Rot. Bonds3

About 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene

10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene (PubChem CID 137482498) has the molecular formula C44H43IN2 and a molecular weight of 726.75 g/mol. Its IUPAC name is 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene.

Molecular Properties

Compound Name10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene
PubChem CID137482498
Molecular FormulaC44H43IN2
Molecular Weight726.75 g/mol
Exact Mass726.25
IUPAC Name10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC1(C)c2c(-c3cccc4c(-c5nc6ccccc6c6c5C5(C)CCC6C5(C)C)cccc34)nc3ccccc3c2C(CI)C1(C)C
InChIInChI=1S/C44H43IN2/c1-41(2)32(24-45)36-30-15-9-11-21-34(30)46-39(37(36)43(41,5)6)27-18-12-17-26-25(27)16-13-19-28(26)40-38-35(29-14-8-10-20-33(29)47-40)31-22-23-44(38,7)42(31,3)4/h8-21,31-32H,22-24H2,1-7H3
InChIKeyBIWAGNOKOLYWKW-UHFFFAOYSA-N
XLogP12.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene?
The IUPAC name of 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene (CID 137482498) is 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene.
What is the SMILES notation for 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene?
The canonical SMILES for 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene is CC1(C)c2c(-c3cccc4c(-c5nc6ccccc6c6c5C5(C)CCC6C5(C)C)cccc34)nc3ccccc3c2C(CI)C1(C)C.
What is the InChIKey of 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene?
The InChIKey is BIWAGNOKOLYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43IN2/c1-41(2)32(24-45)36-30-15-9-11-21-34(30)46-39(37(36)43(41,5)6)27-18-12-17-26-25(27)16-13-19-28(26)40-38-35(29-14-8-10-20-33(29)47-40)31-22-23-44(38,7)42(31,3)4/h8-21,31-32H,22-24H2,1-7H3.
What are the key properties of 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene?
10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene has a molecular weight of 726.75 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[1-(iodomethyl)-2,2,3,3-tetramethyl-1H-cyclopenta[c]quinolin-4-yl]naphthalen-1-yl]-12,15,15-trimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaene is sourced from PubChem (CID 137482498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).