1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine

C45H33N3S — CID 145314004

IUPAC1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2ccccc2C42c3ccccc3N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C45H33N3S/c1-29(46)30-23-25-32(26-24-30)47-39-19-9-5-15-33(39)34-27-38-44(28-42(34)47)49-43-22-12-8-18-37(43)45(38)35-16-6-10-20-40(35)48(31-13-3-2-4-14-31)41-21-11-7-17-36(41)45/h2-29H,46H2,1H3
InChIKeyOBSWABWQUMHUDF-UHFFFAOYSA-N
MW647.85 g/mol
LogP11.43
Rot. Bonds3

About 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine

1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine (PubChem CID 145314004) has the molecular formula C45H33N3S and a molecular weight of 647.85 g/mol. Its IUPAC name is 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine
PubChem CID145314004
Molecular FormulaC45H33N3S
Molecular Weight647.85 g/mol
Exact Mass647.24
IUPAC Name1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2ccccc2C42c3ccccc3N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C45H33N3S/c1-29(46)30-23-25-32(26-24-30)47-39-19-9-5-15-33(39)34-27-38-44(28-42(34)47)49-43-22-12-8-18-37(43)45(38)35-16-6-10-20-40(35)48(31-13-3-2-4-14-31)41-21-11-7-17-36(41)45/h2-29H,46H2,1H3
InChIKeyOBSWABWQUMHUDF-UHFFFAOYSA-N
XLogP11.43
TPSA34.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine with MolForge

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Related Compounds

N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylaniline
CID 134351686
10-phenyl-14-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene]
CID 177278342
10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]
CID 158884202
10-phenyl-13'-(9-phenylcarbazol-2-yl)spiro[acridine-9,8'-indeno[1,2-a]phenothiazine]
CID 163916715
5-phenylspiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]
CID 118880676
14-(3-carbazol-9-ylphenyl)-10-phenylspiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
CID 138577445
10'-phenylspiro[10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]
CID 134351785
10'-phenyl-10-(9-phenylcarbazol-3-yl)spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 134351848
13'-(9-phenylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-chromeno[2,3-a]carbazole];10'-(9-phenylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];13'-(9-phenylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
CID 158881548
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylbenzonitrile
CID 134351636
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine (CID 145314004) is 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine is CC(N)c1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2ccccc2C42c3ccccc3N(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine?
The InChIKey is OBSWABWQUMHUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3S/c1-29(46)30-23-25-32(26-24-30)47-39-19-9-5-15-33(39)34-27-38-44(28-42(34)47)49-43-22-12-8-18-37(43)45(38)35-16-6-10-20-40(35)48(31-13-3-2-4-14-31)41-21-11-7-17-36(41)45/h2-29H,46H2,1H3.
What are the key properties of 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine?
1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine has a molecular weight of 647.85 g/mol, XLogP of 11.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine is sourced from PubChem (CID 145314004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).