CID 161045259

C157H120Al2B2N10O5P2 — CID 161045259

IUPAC—

SMILESC[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.[B]CP.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1

InChIInChI=1S/C44H32N2.C36H24N2.C26H20N2.C12H10O.C10H9NO.3C9H7NO.CH5BP.CH4BP.2Al/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;/h1-32H;1-24H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;3*1-6,11H;3H2,1H3;1,3H2;;/q;;;;;;;;;;+2;+3/p-5

InChIKeyCAGDOKDONJYTJE-UHFFFAOYSA-I

MW2364.29 g/mol

LogP40.45

Rot. Bonds23

About CID 161045259

CID 161045259 (PubChem CID 161045259) has the molecular formula C157H120Al2B2N10O5P2 and a molecular weight of 2364.29 g/mol.

Molecular Properties

Compound Name	CID 161045259
PubChem CID	161045259
Molecular Formula	C157H120Al2B2N10O5P2
Molecular Weight	2364.29 g/mol
Exact Mass	2362.87
IUPAC Name	—
SMILES	C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.[B]CP.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChI	InChI=1S/C44H32N2.C36H24N2.C26H20N2.C12H10O.C10H9NO.3C9H7NO.CH5BP.CH4BP.2Al/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;311-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;/h1-32H;1-24H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;31-6,11H;3H2,1H3;1,3H2;;/q;;;;;;;;;;+2;+3/p-5
InChIKey	CAGDOKDONJYTJE-UHFFFAOYSA-I
XLogP	40.45
TPSA	139.83 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	178
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.29
LogP ≤ 5	40.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161045259?

The IUPAC name of CID 161045259 (CID 161045259) is not available.

What is the SMILES notation for CID 161045259?

The canonical SMILES for CID 161045259 is C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.[B]CP.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.

What is the InChIKey of CID 161045259?

The InChIKey is CAGDOKDONJYTJE-UHFFFAOYSA-I. The full InChI is InChI=1S/C44H32N2.C36H24N2.C26H20N2.C12H10O.C10H9NO.3C9H7NO.CH5BP.CH4BP.2Al/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;/h1-32H;1-24H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;3*1-6,11H;3H2,1H3;1,3H2;;/q;;;;;;;;;;+2;+3/p-5.

What are the key properties of CID 161045259?

CID 161045259 has a molecular weight of 2364.29 g/mol, XLogP of 40.45, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161045259 is sourced from PubChem (CID 161045259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).