CID 138579740

C42H25N3 — CID 138579740

IUPAC—
SMILESc1ccc2c(c1)-c1cccnc1C21c2ccccc2N2c3ccccc3C3(c4ccccc4-c4cccnc43)c3cccc1c32
InChIInChI=1S/C42H25N3/c1-3-16-30-26(12-1)28-14-10-24-43-39(28)41(30)32-18-5-7-22-36(32)45-37-23-8-6-19-33(37)42(35-21-9-20-34(41)38(35)45)31-17-4-2-13-27(31)29-15-11-25-44-40(29)42/h1-25H
InChIKeyQPYVZULMMOQMBY-UHFFFAOYSA-N
MW571.68 g/mol
LogP9.30
Rot. Bonds

About CID 138579740

CID 138579740 (PubChem CID 138579740) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol.

Molecular Properties

Compound NameCID 138579740
PubChem CID138579740
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name—
SMILESc1ccc2c(c1)-c1cccnc1C21c2ccccc2N2c3ccccc3C3(c4ccccc4-c4cccnc43)c3cccc1c32
InChIInChI=1S/C42H25N3/c1-3-16-30-26(12-1)28-14-10-24-43-39(28)41(30)32-18-5-7-22-36(32)45-37-23-8-6-19-33(37)42(35-21-9-20-34(41)38(35)45)31-17-4-2-13-27(31)29-15-11-25-44-40(29)42/h1-25H
InChIKeyQPYVZULMMOQMBY-UHFFFAOYSA-N
XLogP9.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 129265256
4-bromospiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 141481966
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 138579860
10'-phenylspiro[anthracene-10,5'-benzo[b][1,8]naphthyridine]-9-one
CID 161296094
5'-phenylspiro[benzo[g]quinoline-10,10'-pyrido[3,2-b][1,5]naphthyridine]-5-one
CID 159980149
CID 138579856
CID 138579856
5-chlorospiro[3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 153406412
spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809024
2-quinolin-4-ylspiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 163458201
N,10-diphenylspiro[acridine-9,9'-fluorene]-4-amine
CID 155483600
spiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,10'-anthracene]-9'-one
CID 165041294
spiro[2-thia-17-azahexacyclo[11.10.1.03,8.09,24.014,22.016,21]tetracosa-1(24),3,5,7,9,11,13,16(21),17,19,22-undecaene-15,9'-fluorene]
CID 146737590

Frequently Asked Questions

What is the IUPAC name of CID 138579740?
The IUPAC name of CID 138579740 (CID 138579740) is not available.
What is the SMILES notation for CID 138579740?
The canonical SMILES for CID 138579740 is c1ccc2c(c1)-c1cccnc1C21c2ccccc2N2c3ccccc3C3(c4ccccc4-c4cccnc43)c3cccc1c32.
What is the InChIKey of CID 138579740?
The InChIKey is QPYVZULMMOQMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-16-30-26(12-1)28-14-10-24-43-39(28)41(30)32-18-5-7-22-36(32)45-37-23-8-6-19-33(37)42(35-21-9-20-34(41)38(35)45)31-17-4-2-13-27(31)29-15-11-25-44-40(29)42/h1-25H.
What are the key properties of CID 138579740?
CID 138579740 has a molecular weight of 571.68 g/mol, XLogP of 9.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138579740 is sourced from PubChem (CID 138579740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).