CID 140728464

C43H29AlN3O4 — CID 140728464

IUPAC—
SMILESc1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H16N2O3.C18H15NO.Al/c28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-15,28H;1-14,20H;/q;;+2/p-2
InChIKeyNTQSHPDSUIJTFJ-UHFFFAOYSA-L
MW678.70 g/mol
LogP11.53
Rot. Bonds9

About CID 140728464

CID 140728464 (PubChem CID 140728464) has the molecular formula C43H29AlN3O4 and a molecular weight of 678.70 g/mol.

Molecular Properties

Compound NameCID 140728464
PubChem CID140728464
Molecular FormulaC43H29AlN3O4
Molecular Weight678.70 g/mol
Exact Mass678.20
IUPAC Name—
SMILESc1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H16N2O3.C18H15NO.Al/c28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-15,28H;1-14,20H;/q;;+2/p-2
InChIKeyNTQSHPDSUIJTFJ-UHFFFAOYSA-L
XLogP11.53
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

10-[4,8-bis(1,3-benzoxazol-2-yl)-6-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
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9-(1,3-benzoxazol-2-yl)-N,N-diphenyl-17-oxatricyclo[8.7.0.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-amine
CID 171755445
10-[4-(6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)phenyl]phenoxazine
CID 118532619
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
4-N-(4-phenoxazin-10-ylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163598234
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
CID 59002462
CID 59002462
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
10-[3,5-bis([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenoxazine
CID 129148033
N,N-bis[4-(3-phenoxazin-10-ylphenyl)phenyl]-4-phenylaniline
CID 122425451
N-[4-(3-phenoxazin-10-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 122425440
2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline
CID 160612470

Frequently Asked Questions

What is the IUPAC name of CID 140728464?
The IUPAC name of CID 140728464 (CID 140728464) is not available.
What is the SMILES notation for CID 140728464?
The canonical SMILES for CID 140728464 is c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of CID 140728464?
The InChIKey is NTQSHPDSUIJTFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H16N2O3.C18H15NO.Al/c28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-15,28H;1-14,20H;/q;;+2/p-2.
What are the key properties of CID 140728464?
CID 140728464 has a molecular weight of 678.70 g/mol, XLogP of 11.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140728464 is sourced from PubChem (CID 140728464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).