CID 174333741

C45H36B2N — CID 174333741

IUPAC—
SMILESCC1(C)c2cc(B3c4cccc5c4-n4c6c(ccc7c8ccccc8c8ccc3c4c8c76)[B]5)c(-c3ccccc3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C45H36B2N/c1-43(2)31-23-30(25-13-8-7-9-14-25)37(24-32(31)44(3,4)45(43,5)6)47-35-18-12-17-33-40(35)48-41-34(46-33)21-19-28-26-15-10-11-16-27(26)29-20-22-36(47)42(48)39(29)38(28)41/h7-24H,1-6H3
InChIKeyKXUWTFJBJSYSKS-UHFFFAOYSA-N
MW612.41 g/mol
LogP7.59
Rot. Bonds2

About CID 174333741

CID 174333741 (PubChem CID 174333741) has the molecular formula C45H36B2N and a molecular weight of 612.41 g/mol.

Molecular Properties

Compound NameCID 174333741
PubChem CID174333741
Molecular FormulaC45H36B2N
Molecular Weight612.41 g/mol
Exact Mass612.30
IUPAC Name—
SMILESCC1(C)c2cc(B3c4cccc5c4-n4c6c(ccc7c8ccccc8c8ccc3c4c8c76)[B]5)c(-c3ccccc3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C45H36B2N/c1-43(2)31-23-30(25-13-8-7-9-14-25)37(24-32(31)44(3,4)45(43,5)6)47-35-18-12-17-33-40(35)48-41-34(46-33)21-19-28-26-15-10-11-16-27(26)29-20-22-36(47)42(48)39(29)38(28)41/h7-24H,1-6H3
InChIKeyKXUWTFJBJSYSKS-UHFFFAOYSA-N
XLogP7.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.41
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 171620854
CID 171620865
CID 171620865
CID 174333556
CID 174333556
8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene
CID 174336210
15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine
CID 174333580
3-(1,1,2,2,3,3-hexamethyl-6-triphenylen-1-ylinden-5-yl)-6,9-diphenylcarbazole
CID 170567795
2-(1,1,2,2,3,3-hexamethyl-6-triphenylen-2-ylinden-5-yl)-9-phenylcarbazole
CID 177269722
4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,2,2,3,3-hexamethylinden-5-yl]-9-phenylcarbazole
CID 170567720
8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene]
CID 156738665
7-[4-(1,1,2,2,3,3-hexamethylinden-5-yl)phenyl]-N,N,5-triphenylbenzo[g]carbazol-9-amine
CID 170277579
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471

Frequently Asked Questions

What is the IUPAC name of CID 174333741?
The IUPAC name of CID 174333741 (CID 174333741) is not available.
What is the SMILES notation for CID 174333741?
The canonical SMILES for CID 174333741 is CC1(C)c2cc(B3c4cccc5c4-n4c6c(ccc7c8ccccc8c8ccc3c4c8c76)[B]5)c(-c3ccccc3)cc2C(C)(C)C1(C)C.
What is the InChIKey of CID 174333741?
The InChIKey is KXUWTFJBJSYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36B2N/c1-43(2)31-23-30(25-13-8-7-9-14-25)37(24-32(31)44(3,4)45(43,5)6)47-35-18-12-17-33-40(35)48-41-34(46-33)21-19-28-26-15-10-11-16-27(26)29-20-22-36(47)42(48)39(29)38(28)41/h7-24H,1-6H3.
What are the key properties of CID 174333741?
CID 174333741 has a molecular weight of 612.41 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174333741 is sourced from PubChem (CID 174333741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).