1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine

C55H52N2P2 — CID 90884290

IUPAC1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine
SMILESCC1=C(c2ccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)CP(CCN)C4)cc2C)c2c(ccc3ccccc23)CP(C(c2ccccc2)C(C)N)C1
InChIInChI=1S/C55H52N2P2/c1-35-29-41(50-30-44-33-58(28-27-56)32-42-23-21-39-14-8-10-18-47(39)53(42)54(44)49-20-12-11-19-48(49)50)25-26-45(35)51-36(2)31-59(55(37(3)57)40-15-5-4-6-16-40)34-43-24-22-38-13-7-9-17-46(38)52(43)51/h4-26,29-30,37,55H,27-28,31-34,56-57H2,1-3H3
InChIKeyIVYVEOPJTGFUTQ-UHFFFAOYSA-N
MW802.98 g/mol
LogP14.15
Rot. Bonds7

About 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine

1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine (PubChem CID 90884290) has the molecular formula C55H52N2P2 and a molecular weight of 802.98 g/mol. Its IUPAC name is 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine.

Molecular Properties

Compound Name1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine
PubChem CID90884290
Molecular FormulaC55H52N2P2
Molecular Weight802.98 g/mol
Exact Mass802.36
IUPAC Name1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine
SMILESCC1=C(c2ccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)CP(CCN)C4)cc2C)c2c(ccc3ccccc23)CP(C(c2ccccc2)C(C)N)C1
InChIInChI=1S/C55H52N2P2/c1-35-29-41(50-30-44-33-58(28-27-56)32-42-23-21-39-14-8-10-18-47(39)53(42)54(44)49-20-12-11-19-48(49)50)25-26-45(35)51-36(2)31-59(55(37(3)57)40-15-5-4-6-16-40)34-43-24-22-38-13-7-9-17-46(38)52(43)51/h4-26,29-30,37,55H,27-28,31-34,56-57H2,1-3H3
InChIKeyIVYVEOPJTGFUTQ-UHFFFAOYSA-N
XLogP14.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-1,2-diphenyl-2-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)ethanamine
CID 98000569
N-[(1S,2S)-1-phenyl-1-(13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)propan-2-yl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 59444838
ethane;2-[1-(4-methylphenyl)naphthalen-2-yl]triphenylene
CID 142592981
5-methylbenzo[b]phosphindole;13-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 158966433
10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine
CID 145390654
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
9-(10-phenanthren-9-ylanthracen-9-yl)-7H-benzo[c]fluorene
CID 160788776
1-(2-methylnaphthalen-1-yl)-2-phenylnaphthalene
CID 11739441
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
11-(7,7-dimethylbenzo[g]fluoren-9-yl)-14,14-dimethylheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26,28-tetradecaene
CID 171742700
2-[1-(3-methylphenyl)naphthalen-2-yl]triphenylene
CID 145415013
1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene
CID 144705081

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine?
The IUPAC name of 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine (CID 90884290) is 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine.
What is the SMILES notation for 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine?
The canonical SMILES for 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine is CC1=C(c2ccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)CP(CCN)C4)cc2C)c2c(ccc3ccccc23)CP(C(c2ccccc2)C(C)N)C1.
What is the InChIKey of 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine?
The InChIKey is IVYVEOPJTGFUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N2P2/c1-35-29-41(50-30-44-33-58(28-27-56)32-42-23-21-39-14-8-10-18-47(39)53(42)54(44)49-20-12-11-19-48(49)50)25-26-45(35)51-36(2)31-59(55(37(3)57)40-15-5-4-6-16-40)34-43-24-22-38-13-7-9-17-46(38)52(43)51/h4-26,29-30,37,55H,27-28,31-34,56-57H2,1-3H3.
What are the key properties of 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine?
1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine has a molecular weight of 802.98 g/mol, XLogP of 14.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[13-(2-aminoethyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-9-yl]-2-methylphenyl]-2-methyl-3,5-dihydrobenzo[g][2]benzophosphepin-4-yl]-1-phenylpropan-2-amine is sourced from PubChem (CID 90884290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).